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# Interaction of quasilocal harmonic modes and boson peak in glasses

## Abstract

The direct proportionality relation between the boson peak maximum in glasses, $`\omega _b`$, and the Ioffe-Regel crossover frequency for phonons, $`\omega _d`$, is established. For several investigated materials $`\omega _b=(1.5\pm 0.1)\omega _d`$. At the frequency $`\omega _d`$ the mean free path of the phonons $`l`$ becomes equal to their wavelength because of strong resonant scattering on quasilocal harmonic oscillators. Above this frequency phonons cease to exist. We prove that the established correlation between $`\omega _b`$ and $`\omega _d`$ holds in the general case and is a direct consequence of bilinear coupling of quasilocal oscillators with the strain field.

The properties of harmonic vibrational excitations in disordered media and glasses become now a very active topic of scientific research . Contrary to the quite well established behavior of electrons in disordered conductors there is no consensus at all regarding the harmonic vibrations in ordinary glasses. The most common and challenging of their signatures is the so-called boson peak observed in numerous experiments in the low-frequency Raman and inelastic neutron scattering. The physical origin of the peak is however still a matter of great debates. The common view is that the solution of this problem is a corner-stone for our veritable understanding of glassy vibrational dynamics.

The main discussion in the literature involves now the question whether the harmonic vibrations responsible for the boson peak are propagating plane waves (phonon like)  or localized because of disorder . The third possibility, which we share in this paper, is that they are neither propagating waves nor localized but have a diffusive nature .

For the solution of this crucial question quite powerful and expensive experimental techniques are now in use. First of all these are Raman experiments themselves. But since visible light due to energy and momentum conservation laws does not interact properly with sound-like excitations, one has to use two other possibilities, namely inelastic X-ray and neutron scattering.

The main difficulty in the inelastic X-ray scattering experiments is the very high incident photon energy ($`20`$ KeV), and its relatively small change, of the order of $`10^7`$. As a result, the ”X-ray boson peak” is superimposed on the steep wings of strong elastic line in the forward direction. Therefore, a serious problem arises to correctly resolve it and answer the crucial question whether it changes with the momentum transfer.

This difficulty explains why recently two independent groups using the same experimental setup but different fitting procedures have arrived to completely opposite conclusions about the propagating character of the excitations in vitreous $`SiO_2`$ at the boson peak range . The situation with inelastic neutron Brillouin scattering (for small momentum transfer) is not much better.

To solve this problem from our point of view it is necessary to separate the Brillouin (phonon) lines of the boson peak (as in the usual light scattering experiments). Then increasing the momentum transfer $`𝐪`$ one can observe how the Brillouin line shifts and broadens approaching the boson peak from the low frequency side. This scenario implies the existence in the $`q`$ range $`0.1÷1\mathrm{nm}^1`$ of two peaks, one from damped phonons (Brillouin line) and another the boson peak itself. However such experiments will hardly appear in a nearest future.

Therefore at this stage of our knowledges any theoretical insight into the problem would help a lot to establish the true picture of the harmonic vibrations in glasses. The main idea is that the boson peak, being a universal glassy property, should be related with other universal properties of glasses.

In the papers the idea was put forward that the boson peak corresponds to the Ioffe-Regel crossover frequency for phonons, $`\omega _d`$. As it was conjectured in above $`\omega _d`$ phonons cease to exist as well defined plane wave excitations. Later this idea was adopted (supported) in many papers, though taken alone without any theory, it of course could not explain why actually this correlation occurs.

The explanation of such a correlation based on the theory of soft atomic potentials in glasses was proposed in. The main idea is that at this frequency the dipole-dipole interaction between quasilocal harmonic oscillators renormalizes their density of states (DOS) from the bare value $`g(\omega )\omega ^4`$ (for independent oscillators) to the $`g(\omega )\omega `$ (for coupled oscillators) behavior. As a result a boson peak appears in $`g(\omega )/\omega ^2`$ at a frequency $`\omega _d`$. The reason for the DOS transformation is a strong level repulsion in the course of the interaction of oscillators. Above $`\omega _d`$ the oscillators become delocalized .

This correlation was checked indirectly for $`As_xSe_{1x}`$ glasses  and excellent agreement was found between the position of the bump in the reduced specific heat, $`C(T)/T^3`$ (prototype of the boson peak), and the energy $`E_d=\mathrm{}\omega _d`$ for different $`x`$ compositions. The direct evidence should of course include the comparison of the boson peak and the Ioffe-Regel crossover frequency which is explicitly calculated from the mean free path of phonons $`l`$. In its turn $`l`$ can be easily evaluated from the fit of the thermal conductivity data which are available for many glasses. The purpose of our paper is just to make such a comparison.

In this paper on the basis of experimental data analysis for different glasses we have established for a first time a direct proportionality relation between the position of the boson peak and the Ioffe-Regel crossover frequency $`\omega _d`$. At this frequency the phonon mean free path with respect to the resonant scattering on quasilocal harmonic oscillators becomes equal to the wave length. To proceed further we should briefly remind the main theoretical and experimental results in this field.

It is well known that for many low-temperature properties of glasses two-level systems (TLS’s) and phonons are responsible. However, at higher frequencies it was well established that there is an excess of additional low frequency harmonic modes which dominate the specific heat above a few Kelvin. They also strongly reduce the phonon mean free path producing the plateau in the thermal conductivity of glasses.

In Ref. it was argued that these excess modes are quasilocal soft harmonic oscillators (HO) coexisting with TLS’s (and phonons) with density of states increasing as $`g(\omega )\omega ^4`$ at moderate frequencies ($`W/\mathrm{}<\omega \omega _d`$, see below). As a result with rising the temperature the linear temperature behavior of the specific heat (TLS’s contribution) changes to $`C(T)T^5`$ dependence. Such crossover results in a minimum in $`C(T)/T^3`$, at some $`T_{\mathrm{min}}0.53`$K.

The quasilocal vibrations open also a new effective channel for the phonon scattering. Their steeply rising DOS, $`g(\omega )`$, leads to the same frequency dependence of the inverse mean free path for phonons because of resonant scattering on these oscillators

$$l_{\mathrm{res},\mathrm{HO}}^1=\frac{\pi }{6\sqrt{2}}\frac{C\omega }{v}\left(\frac{\mathrm{}\omega }{W}\right)^3\omega ^4.$$
(1)
This dependence looks like elastic Rayleigh scattering from glass inhomogeneities though the physical mechanism is drastically different. We believe that in ordinary glasses the Rayleigh scattering is small in comparison with this contribution.

Except for the sound velocity $`v`$ there are only two parameters in (1). The first one is a characteristic energy $`W`$ which is related with the position of the minimum in $`C(T)/T^3`$, $`W2kT_{\mathrm{min}}`$. The second is a coupling constant $`C`$ which describes the relative change of $`v`$ with temperature due to resonance scattering of phonons on TLS’s

$$(\mathrm{\Delta }v/v)_{\mathrm{res},\mathrm{TLS}}=C\mathrm{ln}(T/T_0).$$
(2)
Both experimental values of $`C`$ and $`T_{\mathrm{min}}`$ are well known for many glasses. It gave the unique possibility, without any fitting parameters using (1), to successfully reproduce the correct value of the thermal conductivity plateau for vitreous $`SiO_2`$ and $`Se`$ and for some other glasses as well. From this point of view one can consider Eq.(1) to be in a good agreement with the thermal conductivity data.

Using (1) one can easily obtain the expression for the Ioffe-Regel crossover frequency $`\omega _d`$

$$\mathrm{}\omega _d=0.75WC^{1/3}.$$
(3)
For example for $`vSiO_2`$, $`C_l=3.1\times 10^4`$, $`W/k=4.2`$K and $`\mathrm{}\omega _d/k47`$K.

Now we can proceed to the main aim of our paper and check whether there exists a correlation between the boson peak frequency $`\omega _b`$ and $`\omega _d`$ determined by (3). For that purpose we collected in the Table I all the necessary experimental parameters $`T_{\mathrm{min}}`$, $`C_l`$ and $`\omega _b`$ for several glasses. The two different values of $`T_{\mathrm{min}}`$ for $`aGeO_2`$ correspond to two different samples investigated in . The value of $`T_{\mathrm{min}}`$ for LaSF-7 glass is a reasonable guess value (we did not find it in a literature).

Now using the relation $`W=2kT_{\mathrm{min}}`$ and Eq. 3 we can calculate $`\omega _d`$ for longitudinal phonons and compare it with $`\omega _b`$. The result of this comparison is shown on Fig.1. One can see from the figure that all the data lies near a straight line which has the slope equal to $`1.53`$. It means that within the experimental accuracy there is a direct proportionality relation between the boson peak maximum $`\omega _b`$ and the Ioffe-Regel crossover frequency for phonons $`\omega _d`$.

In what follows we are going to prove that this correlation results in fact from the bilinear coupling between quasilocal oscillators and the deformation field $`\epsilon `$

$$_{\mathrm{int}}=\mathrm{\Lambda }x\epsilon $$
(4)
proposed in. In this sense it can be regarded as a rather general rule.

With the use of (4) one can easily show that the elastic interaction between two oscillators has a dipole-dipole character

$$V_{\mathrm{int}}\frac{\mathrm{\Lambda }^2}{\rho v^2r_{ij}^3}x_ix_j$$
(5)
with $`\rho `$ being the mass density of the glass.

Suppose that the DOS of noninteracting oscillators is $`g(\omega )`$. Then making use of (4) and the Golden rule one can calculate in the usual way the phonon mean free path due to the resonance scattering on these oscillators

$$l_{\mathrm{res},\mathrm{HO}}^1=\frac{\pi \mathrm{\Lambda }^2}{2M\rho v^3}g(\omega )$$
(6)
where $`M`$ is an oscillator mass. It is important that this scattering has the same frequency dependence as the bare density $`g(\omega )`$. The Ioffe-Regel crossover frequency $`\omega _d`$ can be estimated from the equation

$$\frac{g(\omega )}{\omega }|_{\omega _d}\frac{M\rho v^2}{\mathrm{\Lambda }^2}.$$
(7)
In order to determine a position of the boson peak we should consider the interaction between resonant oscillators. The concentration of such oscillators with frequencies $`\omega `$ lying in a small interval $`\delta \omega `$ around $`\omega `$ is given by the product $`g(\omega )\delta \omega `$. Therefore the non-diagonal transition matrix element of the coupling between the two oscillators (5) is equal

$$\mathrm{\Delta }Jn_{i+1},n_j|V_{\mathrm{int}}|n_i,n_{j+1}\frac{\mathrm{}\mathrm{\Lambda }^2g(\omega )}{2M\rho v^2\omega }\delta \omega .$$
(8)
The physical meaning of this quantity is that it gives a characteristic value for a level repulsion of two resonant oscillators because of their interaction.

If $`\mathrm{\Delta }J<\mathrm{}\delta \omega `$ the level repulsion is weak and the interaction does not change $`g(\omega )`$. If $`\mathrm{\Delta }J>\mathrm{}\delta \omega `$ the level repulsion is strong and renormalizes the original density. The new DOS can be found dividing the oscillator concentration in the interval by the characteristic value of their level repulsion

$$\stackrel{~}{g}(\omega )\frac{g(\omega )\delta \omega }{\mathrm{\Delta }J/\mathrm{}}\frac{M\rho v^2}{\mathrm{\Lambda }^2}\omega .$$
(9)
We see that the result is a linear function of $`\omega `$ which depends only on material parameters of the glass but does not depend on the bare density $`g(\omega )`$.

In the case when the reduced bare DOS $`g(\omega )/\omega ^2`$ increases with $`\omega `$ we will have a boson peak at some crossover frequency from weak to strong coupling. This frequency is determined by the equation $`\mathrm{\Delta }J=\mathrm{}\delta \omega `$. One can easily see that this equation coincides with equation (7) for $`\omega _d`$. This explains why $`\omega _d`$ correlates with the position of the boson peak in glasses.

The resulting linear $`\omega `$ dependence of vibrational DOS above the boson peak is a very important and general feature of a system of interacting harmonic oscillators with bilinear dipole-dipole coupling (5). It is a direct consequence of linear $`\omega `$ dependence of $`|x_{n,n\pm 1}|^2=2M\omega /\mathrm{}`$ and therefore can be regarded as universal. It holds for any bare $`g(\omega )`$ of quasilocal harmonic modes which rises with frequency faster then $`\omega ^2`$. It was observed in experiments on inelastic neutron scattering for amorphous polymers, $`aSiO_2`$  and $`aGeSe_2`$.

The picture described above implies delocalization of the harmonic excitations above the boson peak though they are not supposed to be plane waves. This is also consistent with existing numerical results. The fact that the Ioffe-Regel criterion does not mean localization for vibrational excitations in disordered system was acknowledged in the computer analysis of the percolation network. It was found that vibrational modes above the Ioffe-Regel crossover give substantial contribution to the heat transfer and have some diffusive nature.

Similar results were obtained in for $`aSiO_2`$ where all modes with $`\mathrm{}\omega `$ between $`5110\mathrm{meV}`$ were found to be delocalized (just to the right of the boson peak). For amorphous silicon it was found that only 3% of vibrational modes (above $`70`$ meV) are localized and do not participate in the heat transfer. The remaining 97% of the modes are delocalized and the majority of them (93%) are not plane waves.

In numerical experiments the truly localized modes were discovered at the very end of the frequency spectrum. It is worthwhile to mention that at low frequencies the calculated DOS has a part with linear $`\omega `$ dependence just in the region of delocalized states. The same results were obtained for amorphous selenium. The modes with frequencies above $`0.5\mathrm{THz}`$ were delocalized (again just above the boson peak for this glass).

To conclude, we have established for the first time the correlation between the boson peak frequency and the Ioffe-Regel crossover frequency. We proved that this correlation occurs because of the bilinear coupling between sound waves and quasilocal harmonic vibrations in glasses.

One of the authors (D.A.P.) gratefully acknowledge pleasant hospitality and financial support of the Catholic University of Leuven where this work was done. One of the authors (C.L.) thanks the Belgian FWO for financial support.

Figure caption

Fig.1 Position of the boson peak $`\omega _b`$ versus the Ioffe-Regel crossover frequency $`\omega _d`$ for several glasses.


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# Entanglements in a Quiescent and Sheared Polymer Melt

## Abstract

Molecular dynamics simulations were performed for a polymer melt. In quiescent states the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an entanglement. Thus, if the interaction is averaged over appropriate time intervals, we can detect active spots on the chains produced by entanglement constrains. If rapid shearing is applied, these active regions subsequently become bended in eventual zig-zag shapes of the chains. We also demonstrate that stress overshoot occurs with onset of disentanglement.

The dynamics of dense polymer melts has been a challenging subject in current polymer physics . While the dynamics of short chains can be reasonably described by the simple Rouse model, the dynamics of very long chains has not yet been well understood on the microscopic level since it is governed by entanglement effects. The reptation theory  is the most successful approach to date in describing the dynamics of entangled polymer chains. It has been supported by a number of experimental and numerical works , where experimentally accessible quantities such as the stress relaxation function $`G(t)`$, the incoherent dynamic scattering function, and the mean square displacement have been compared with the theoretical predictions. Understanding rheological properties of polymer melts is also of great importance and extensive simulations have been performed in this direction . In a unique paper, Ben-Naim et al.  could visualize individual entanglements using the fact that incidental contacts of the particles and entanglement contacts behave differently because entanglement constraints are long-lived. The main motivation of our simulation is to identify entanglements more systematically on the microscopic level and examine how they influence rheology in rapid shearing.

We used the bead-spring model  for our polymer melt composed of $`M`$ chains with $`N`$ beads. All the bead particles interact via the Lennard-Jones potential, $`U_{\mathrm{LJ}}(r)=4ϵ[(\sigma /r)^{12}(\sigma /r)^6]+ϵ`$, truncated at the minimum distance $`2^{1/6}\sigma `$. It serves to prevent spatial overlap of the particles. In addition, bonded pairs or consecutive beads on each chain are connected by an anharmonic spring potential of the form, $`U_{\mathrm{FENE}}(r)=\frac{1}{2}k_cR_0^2\mathrm{ln}[1(r/R_0)^2]`$ with $`k_c=30ϵ/\sigma ^2`$ and $`R_0=1.5\sigma `$. As a result, the bond lengths deviate within only a few $`\%`$ from the minimum of $`U_{\mathrm{LJ}}(r)+U_{\mathrm{FENE}}(r)`$ given by $`0.96\sigma `$. The number density and temperature were fixed at $`n=NM/V=1/\sigma ^3`$ and $`T=ϵ/k_B`$. We measure space and time in units of $`\sigma `$ and $`\tau _0=(m\sigma ^2/ϵ)^{1/2}`$ with $`m`$ being the bead mass. We numerically solved the Newton’s equation of motion and took data after long equilibration periods of order $`10^6`$ to avoid aging (slow equilibration). In quiescent cases, we imposed the micro-canonical condition with the time step $`\mathrm{\Delta }t=0.005`$ for numerical integration. In order to obtain accurate linear viscoelastic behavior of entangled polymers, very long simulations of order $`10\tau _d`$ were performed for a system composed of $`M=10`$ chains each consisting of $`N=250`$ beads, where $`\tau _d=6\times 10^5`$ is the stress relaxation time. In the presence of shear flow, we set $`\mathrm{\Delta }t=0.0025`$ and kept the temperature at a constant using the Gaussian constraint thermostat to eliminate viscous heating. After a long equilibration time in a quiescent state for $`t<0`$, all the particles acquired a velocity $`\dot{\gamma }y`$ in the $`x`$ direction at $`t=0`$, and then the Lee-Edwards boundary condition  maintained the simple shear flow for $`t>0`$. Steady sheared states were realized after transient nonlinear viscoelastic regime.

First, we show data of the stress relaxation function,

$$G(t)=P_{xy}(t)P_{xy}(0)/Vk_BT,$$
(1)
at zero shear rate in Fig.1, where $`P_{xy}`$ is the $`xy`$ component of the total stress tensor. For the shorter chain case of $`N=25`$ and $`M=40`$, $`G(t)`$ is well fitted to the Rouse relaxation function , $`G_R(t)=(nk_BT/N)_{p=1}^{N1}\mathrm{exp}(t/\tau _p),`$ where $`\tau _p=\tau _{01}/\mathrm{sin}^2(p\pi /2N)`$ with $`\tau _{01}=\zeta b^2/12k_BT6.5`$ . $`G(t)`$ for the longer chain case of $`N=250`$ and $`M=10`$ was obtained from a single extremely long simulation ($`5\times 10^6=10^9\mathrm{\Delta }t`$). It clearly exhibits slow relaxation due to entanglements. Indeed, it can reasonably well be fitted to the stress relaxation function from the reptation theory, $`G_{rep}(t)=(8nk_BT/\pi ^2N_e)_{p=\mathrm{odd}}\mathrm{exp}(p^2t/\tau _d)/p^2,`$ with $`N=250`$, $`N_e=100`$, and $`\tau _d=6\times 10^5`$ for $`t2\times 10^5`$.

In order to identify and visualize entanglements for the case $`N=250`$, we define the potential energy of non-bonded interaction on the $`i`$-th particle by

$$E_i^{\mathrm{NB}}(t)=\underset{j\mathrm{non}\mathrm{bond}}{}U_{LJ}(|𝒓_i(t)𝒓_j(t)|),$$
(2)
where the particle $`j`$ is not bonded to $`i`$. The distribution of $`E_i^{\mathrm{NB}}(t)`$ at each time $`t`$ is nearly Gaussian, and there is no appreciable correlation even between adjacent beads, because $`E_i^{\mathrm{NB}}(t)`$ consists mostly of rapidly varying thermal fluctuations. To eliminate the rapid components we examine its time average,

$$\overline{E}_i^{\mathrm{NB}}(t)=\frac{1}{\tau }_0^\tau 𝑑t^{}E_i^{\mathrm{NB}}(t+t^{}),$$
(3)
where the time interval $`\tau `$ is much longer than 1. We find that the variance,

$$\sigma (\tau )=\sqrt{\frac{1}{MN}\underset{i}{}\left(\overline{E}_i^{\mathrm{NB}}\overline{E}^{\mathrm{NB}}\right)^2},$$
(4)
decreases as $`\tau ^{1/2}`$ with increasing $`\tau `$ in the region $`1\tau \tau _d`$, where $`\overline{E}^{\mathrm{NB}}`$ is the average. This is because the rapidly varying contributions behave as white-noises. With this time-averaging procedure, strong correlations due to entanglements become apparent in the non-bonded interactions along the chains. Fig.2 displays instantaneous values $`E_i^{\mathrm{NB}}`$ in (a) and time-averaged values $`\overline{E}_i^{\mathrm{NB}}`$ with $`\tau =5\times 10^3`$ in (b). The chains are straightened horizontally for the visualization purpose. While no correlations can be seen in (a), we can see active spots which consist of several consecutive beads having distinctly large values of $`\overline{E}_i^{\mathrm{NB}}`$. Then we recognize that there are two or three entanglements on each chain. Furthermore, to examine the correlations in $`\overline{E}_i^{\mathrm{NB}}`$ along the chains quantitatively, we define the auto-correlation function,

$$C(n)=\frac{1}{𝒩}\underset{ji=n}{}\left(\overline{E}_i^{\mathrm{NB}}\overline{E}^{\mathrm{NB}}\right)\left(\overline{E}_j^{\mathrm{NB}}\overline{E}^{\mathrm{NB}}\right),$$
(5)
where the two beads $`i`$ and $`j`$ are separated by $`n`$ on the same chain. The normalization factor $`𝒩`$ is defined such that $`C(0)=1`$; then, $`𝒩=MN\sigma (\tau )^2`$. In Fig.3, we show $`C(n)`$ in (a) and its power spectrum,

$$P(k)=\underset{n=0}{\overset{N1}{}}C(n)\mathrm{exp}(ikn),$$
(6)
in (b) for various $`\tau `$ in the range $`0\tau \tau _d`$. The correlation between adjacent beads $`C(1)`$ is nearly zero for $`\tau =0`$ but increases with increasing $`\tau `$. The decay of $`C(n)`$ for $`n10`$ becomes slower with increasing $`\tau `$. The width $`\mathrm{\Delta }n`$ determined by $`C(\mathrm{\Delta }n)10^2`$ in Fig.3a grows with increasing $`\tau `$ roughly as $`\mathrm{\Delta }n\tau ^a`$ with $`a0.35`$. This widening arises from the motion of entanglements along the chains or equivalently from the motion of chains through tubes formed by entanglement constraints . At $`\tau =5\times 10^3`$, C(n) takes a negative minimum around $`n45`$ and a positive maximum around $`n80`$. Correspondingly, $`P(k)`$ has a peak at $`k2\pi /80`$. Thus the average bead number $`N_e`$ between entanglements is about 80, which is consistent with recent simulation results . For much larger $`\tau `$ ($`>5\times 10^4`$), however, no periodic structure of $`C(n)`$ was observed because entanglements become delocalized along the chains on such very long time scales.

Next, we applied a shear flow with rate $`\dot{\gamma }=10^3(500/\tau _d)`$ using the same initial condition which gave the data shown in Fig.2b. In Fig.4 the chain conformations are projected on the $`xz`$ plane at $`\dot{\gamma }t=5`$ in (a) and $`\dot{\gamma }t=10`$ in (b). Because the chains are rapidly elongated, they eventually take zig-zag shapes bended at entanglements. Remarkably, the active regions detected without shear in Fig.2b mostly become bended under shear in Fig.4a. Here we give the same number to an active spot in Fig.2a and that in Fig.4a on the same chain if their distance measured along the chain remains shorter than 10. This coincidence unambiguously demonstrates the validity of the time-averaging method used in Fig.2b to visualize entanglements in quiescent states. Furthermore, the non-bonded interactions in these entangled regions (mostly in bended parts) become increasingly amplified with increasing the strain, obviously because a considerable fraction of the stress is supported by entanglements in strong deformations. As a result, they can be detected even with much smaller $`\tau `$ than in the quiescent condition, so we set $`\tau =500`$ in calculating $`\overline{E}_i^{\mathrm{NB}}`$ in Fig.4. From Fig.4a to Fig.4b the movement of the entangled regions could be followed, so the corresponding parts in Fig.4a and Fig.4b can be marked with the same number. We can also see that the total number of these regions has not yet decreased in Fig.4b at $`\dot{\gamma }t=10`$, but several of them are approaching chain ends and are going to disappear. Note that entanglements can be released only when they reach a chain end. Thus, the disentanglement process induced by shear flow is going to start in Fig.4b.

In the case of entangled melts, the shear stress $`P_{xy}(t)`$ and the normal stress $`P_{xx}(t)P_{yy}(t)`$ often exhibit overshoot behavior in rapid shearing . In Fig.5 we show the shear stress $`P_{xy}(t)`$ and the normal stress difference $`P_{xx}(t)P_{yy}(t)`$ after application of shear at $`\dot{\gamma }=10^3`$. They were calculated in the same run yielding Fig.4. In agreement with experiments and the previous simulations, (i) these stress components both exhibit a peak around $`\dot{\gamma }t10`$ and afterwards tend to a steady state value and (ii) the peak of $`P_{xx}(t)P_{yy}(t)`$ is attained shortly after that of $`P_{xy}(t)`$. As can be seen in Fig.4b, the chains are stretched without appreciable disentanglement until the stress maximum. We recognize that the stress components begin to decrease with onset of the disntanglement process.

In summary, we have succeeded to detect and visualize the entanglements in a model polymer melt in both quiescent and sheared conditions to obtain $`N_e80`$. This work is supported by Grants in Aid for Scientific Research from the Ministry of Education, Science, Sports and Culture of Japan. Calculations have been performed at the Human Genome Center, Institute of Medical Science, University of Tokyo and the Supercomputer Center, Institute for Solid State Physics, University of Tokyo.


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# Shear-induced Transitions in Ternary Polymeric System

## Abstract

The first three-dimensional simulation of shear-induced phase transitions in a polymeric system has been performed. The method is based on dynamic density-functional theory. The pathways between a bicontinuous phase with developing gyroid mesostructure and a lamellar/cylinder phase coexistence are investigated for a mixture of flexible triblock ABA-copolymer and solvent under simple steady shear.

Various self assembly systems such as lyotropic liquid crystals, surfactants, block copolymers can form ordered mesophases (lamellar, cylindrical, spherical, etc). These phases have received much attention because of the fundamental interest to establish universal laws for self-organization phenomena, and also because of the wide range of applications in materials science .

An interesting issue in the design of new materials is modulation of phase behaviour by external and internal factors such as flows , reactions , temperature inhomogeneity , confinements and surfaces . In particular, externally applied shear flows are found to lead to macroscale order in block copolymer systems. Moreover, shear introduces a new kind of phase behaviour of block copolymer systems, the so-called orientational phase transitions .

So far, lamellar, hexagonal cylindrical and cubic micellar phases of block copolymers under shear have been thoroughly investigated in experiments . Theoretical understanding is partly reached for the lamellar geometry  and for the hexagonal cylindrical phase . Experimental observation of a sponge phase in low molecular weight surfactants under shear has been carried out recently in . Elongation of mesostructures has been recently found in a sheared isotropic bicontinuous polymer phase . More complex phases such as gyroid and coexistence of phases in shear flow still require experimental examination.

Previously, computer simulations of polymer morphologies under shear have been carried out for lamellar and cylindrical phases in 2D systems (see references in ). Recently we have reported 3D density functional calculations for these two phases . Here we report on the effect of shear on more complex phases — bicontinuous gyroid and lamellar/cylinder coexistence in a three component copolymer system. We have observed shear-induced transitions between these states. Many shear-induced transitions are found in experiments and theory . Transitions we present here require future experimental and theoretical investigation.

The time evolution of the density field under simple steady shear flow, $`v_x=\dot{\gamma }y,`$ $`v_y=v_z=0,`$ can be described by a time dependent Landau-Ginzburg type equation with a convective term  and a stochastic term . In general, the velocity field can be found from hydrodynamics. For a system with different viscosities of the components, this leads to an adaption of the linear velocity profile . Such refinement is important for the description of temperature dependency of the orientation of mesostructure lattice in the gradient-vorticity plane at high shear (see discussion in ). However, in the weak segregation regime, when there are no steep concentration gradients, the basic features of the process of alignment in flow (regardless of fine details of orientational transitions) can be described accurately by diffusion-convection equation, with an imposed velocity profile .

In contrast to traditional schemes of polymer phase separation dynamics where a Landau Hamiltonian is used with vertex functions calculated following the Random Phase Approximation (see e.g. ), we numerically calculate the “exact” free energy $`F`$ of polymer system consisting of Gaussian chains in mean field environment using path integral formalism . The benefit of our approach is that it avoids the truncation of the free energy and therefore represents intermediate (metastable) states more accurately.

Some time ago, Matsen and Schick  introduced a powerful method for SCF calculations of equilibrium block copolymer morphologies. Our approach uses essentially the same free energy functional and complements the static SCF calculations by providing a dynamical picture of the system which is crucial for systems under shear . In our method the calculations are in direct space, without any bias with respect to the morphology formation.

The system presented here is a mixture of Gaussian chains $`E_3P_9E_3`$ (bead names are arbitrary) and solvent which is parameterized to model 60% aqueous solution of a triblock copolymer Pluronic surfactant PL64 $`(EO)_{13}(PO)_{30}(EO)_{13}`$ with the hydrophobic block in the middle . The choice is justified by huge variety of available experimental data. In experimental phase diagram, 60% polymer concentration corresponds to a very complex phase coexistence region .

Fig. 1 gives a schematic overview of the simulation of the system in a 3D box ($`64\times 64\times 64`$). The starting configuration is a homogeneous distribution of the components. The system (Fig. 2) demonstrates the development of a bicontinuous morphology with clear gyroid-type connectivity (Fig. 3), however still without global symmetry throughout the sample. The system can remain in this phase very long, slowly rearranging the structure and keeping gyroid-type connectivity (see also Fig. 7a).

After applying shear ($`\stackrel{~}{\dot{\gamma }}=10^3`$) to the morphology shown in Fig. 2, the system slowly deforms. However, the connectivity hardly changes: the system remains bicontinuous and similar to the morphology shown in Fig. 2 even at large shear strains $`\gamma >1(100\%)`$. While shearing continues, connections in the system start to break, separate pieces of the structure reconnect to form a pattern aligned in the flow direction. New structure consists of coexisting lamellae and hexagonally packed cylindrical clusters, as shown in Figs. 4a and 5a.

Stopping the shear at some point ($`\tau =7500`$ ($`\gamma =11`$), Fig. 1) leads to the reorganization of the structure via migration of defects (holes in lamellae, necks between cylinders), Fig. 6. The time evolution of deformed and broken bicontinuous structure involves a lot of perforated lamellar clusters. Migration of defects in these clusters leads sometimes to intermediate structures with locally hexagonal-like arrangement of holes (Fig. 6, middle picture). After long relaxation without shear the structure remains a coexistence of defected cylinders and lamellae (Fig. 5b) but with a better ordering compared to the moment of stopping shear (Fig. 5a). The free energy plot (Fig. 7) provides information which state is metastable. Bicontinuous and coexistence states are very close in free energy value in plateau region (Fig. 7a), but the last is slightly lower.

A second period of stronger shear ($`\stackrel{~}{\dot{\gamma }}=510^3`$) very fast breaks up the remaining connections and the system flows as a lamellar/cylinder coexistence without changing lamellar/cylinder volume ratio while shear continues, $`\tau =23500`$ ($`\gamma =35`$), Fig. 5c. The lamellae have only a few holes. The cylinder region no longer has ”neck” defects and the only remaining defect is a long living dislocation which remains stable during the whole period of shearing. As a result the hexagonally packed cylinders consist of two clusters with different internal hexagonal orientation (as can also be seen from the double peaks in the structure factor, Fig. 9a). After stopping shear at $`\gamma =35`$ (Fig. 5c) the system relaxes to a lamellar/cylinder coexistence in which the hexagonal lattice has only one orientation (Figs. 4b, 5d and 9b). Undulated cylinders partly transform into lamellae via formation of subsequent necks, Fig. 8. The lamellar phase still consists of perforated lamellae, with a low fraction of holes. This coexistence of phases seems to be stable and even application of a much higher noise ($`\mathrm{\Omega }=10`$ , the region is schematically shown in Fig. 1) does not change the picture considerably.

Both periods of shear demonstrate that the lamellar cluster becomes larger after shear is released (Figs. 5a,b and 5c,d). This is consistent with the fact that switching on the shear again squeezes the size of the lamellar region, Figs. 5b and 5c.

The stability of the phase coexistence morphology, Figs. 4b, 5d, is challenged by applying shear ($`\stackrel{~}{\dot{\gamma }}=510^3`$) in the z-direction (perpendicular to lamellae/cylinders), Fig. 1. In Figs. 10a and 10c we see the result of shearing for a period of $`\tau =50`$ ($`\gamma =0.5`$) and $`\tau =300`$ ($`\gamma =3`$), respectively. While shearing the lamellae start to tilt and thin. The cylinders start to roll over each other and deform to a slightly prolate shape in cross-section. This leads to an energetically unfavorable cubic cylindrical lattice, Fig. 10a, or to a morphology with very oblong cylinders in cross-section and partly broken lamellae, Figs. 10c,11a. Releasing shear at these different stages leads to different phenomena. After a relatively small distortion of the system ($`\gamma =0.5`$, Fig. 10a) in short time the system relaxes back from cubic to hexagonal packed cylinders, keeping the lamellar cluster intact, Fig. 10b. However, if shear is stopped after a larger distortion ($`\gamma =3`$, Fig. 10c), then very fast necks form throughout the sample, Fig.10d. The structure becomes bicontinuous with sometimes obviously gyroid-like connectivity, Fig. 11c. However the global structure is different from the initial morphology in Fig.2. The process of relaxation after stopping shear goes via following stages: frustrated lamellae/cylinders $``$ bicontinuous phase $``$ lamellae/cylinders. The first stage is relatively fast whereas the last is slow, which can be viewed in hardly noticeable changes in structure in Figs.11c and d. Free energy plot (Fig. 7b) also demonstrates that system tends to relax back to a coexistence state. Thus, in this case the bicontinuous phase is a long living intermediate stage with the free energy very close to lamellae/cylinders coexistence state.

In summary, we have performed the first 3D shear simulation of a bicontinuous ABA-copolymer/solvent system. New shear induced phase transitions from bicontinuous phase to lamellae/cylinder coexistence and back have been detected. These two states have very close free energy values and can be separated by a barrier in the free energy landscape. As a result the polymeric system can be trapped in either of them.

A.V.Z. and G.J.A.S. acknowledge support of the MesoDyn project ESPRIT No. EP22685 of the European Community. We acknowledge support of NCF (Stichting Nationale Computer Faciliteiten).


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# Quantum strategies of quantum measurements

## Abstract

In classical Monty Hall problem, one player can always win with probability $`2/3`$. We generalize the problem to the quantum domain and show that a fair two-party zero-sum game can be carried out if the other player is permitted to adopt quantum measurement strategy.

PACS numbers: 03.67.-a, 03.65.Bz

Recently, quantum game theory has drawn much attentions, which is the combination of applied mathematics and quantum information theory. It has been shown that quantum strategies can be more successful than classical ones, based on the principles of quantum mechanics, such as quantum entanglement and quantum superposition. Here we show that quantum measurement, which has been successful in lots of quantum processes, such as quantum programming, the purification of entanglements, probabilistic teleportation and cloning, can also contribute to quantum strategies.

A novel quantum game has been introduced by Goldenberg $`et`$ $`al.`$, where a particle and two boxes are involved. Here, we consider the Monty Hall problem, a two-party zero-sum game involving a particle and more boxes.

In the classical case, Alice may put the particle in one of some (such as three) boxes and Bob picks one box. If he finds the particle in this box, he wins (suppose one coin), otherwise, he loses one coin. Obviously, Bob will not agree to this proposal, for he has definite $`2/3`$ chance to lose. He may argue that after he chooses one box, Alice should reveal an empty one from the other two boxes and then he is provided a chance to choose between sticking with the original choice and switching to the third box. Counterintuitively, this puts them in a dilemma situation. Bob can win with probability $`2/3`$ by choosing to switch. The key point is that when Bob selects a box, he has expected $`1/3`$ chance to win, which will not change anymore. Under the condition that Alice reveals an empty box, Bob may have $`2/3`$ chance to find the particle in the third box.

Inspired by the previous nice works, we may ask if Alice can change the situation and play a fair game with Bob provided with quantum strategies.

A quantum version of Monty Hall problem may be as follows: there are one quantum particle and three boxes $`0,`$ $`1`$ and $`2`$ (the quantum delineation is a particle with three eigenstates $`|0`$, $`|1`$ and $`|2`$). Alice puts the particle into the boxes (maybe in a superposition state). Bob picks one box. In order to determine the location of the particle, Alice may measure the particles herself before she reveals an empty box to Bob. At last Bob makes his decision on sticking or switching.

Obviously, in the classical problem, Alice is forbidden to pick the particle to other boxes after he places it (otherwise, it becomes an ordinary gambling with two boxes). It’s a natural generalization that in the quantum case Alice cannot evolve the particle unitarily even if she has an auxiliary particle, that is (i) single bit rotations (ii) controlled-NOT operations on the particle are prohibited. While both in classical and quantum problem, measurement is permitted.

We first consider the quantum superposition and entanglement strategies. Alice may prepare the particle in a superposition state, such as

$$|\psi _p=\frac{1}{\sqrt{3}}\left(|0+|1+|2\right).$$
(1)
After his selection, Bob has $`1/3`$ chance to win. According to rule (i), Alice cannot change the probability distribution (quantum measurement strategy will be discussed below). After Alice points out an empty box (von Neumann measurement under the basis $`\{|0,|1,|2\}`$ is needed), Bob still has $`2/3`$ chance to win by switching. Alice can also entangle the particle with an auxiliary particle, i.e., the particles are in an entangled state, such as

$$|\mathrm{\Psi }_{p,aux}=\frac{1}{\sqrt{3}}\left(|0|0_{aux}+|1|1_{aux}+|2|2_{aux}\right).$$
(2)
According to the rules (i) and (ii), what Alice can do is only local operations on the auxiliary particle. Obviously, these operations cannot affect the local probability distribution of the playing particle, which means the dilemma situation remains unchanged.

Now, we suppose that Alice is allowed to adopt the quantum measurement strategies. For simplicity, we first assume that Alice put the particle in one of the Boxes initially. The box Bob chooses is assigned $`|0`$, and Alice reveals no particle in $`|2`$. At this moment, the state of the particle may be described by

$$\rho _p=\frac{1}{3}|00\left|+\frac{2}{3}\right|11|.$$
(3)
One property of quantum measurement is that there exists collective measurement on the Boxes. Because Alice knows exactly which box the particle is in, his strategy may depend on the choice of Bob. For the cases the particle in $`|0`$ and in $`|1`$, suppose that the orthogonal bases of the von Neumann measurement Alice adopts are

$$\begin{array}{c}|\varphi _0=\mathrm{cos}\alpha _0|0+\mathrm{sin}\alpha _0|1,\\ |\varphi _0^{}=\mathrm{sin}\alpha _0|0+\mathrm{cos}\alpha _0|1,\end{array}$$
(4)
and

$$\begin{array}{c}|\varphi _1=\mathrm{cos}\alpha _1|0+\mathrm{sin}\alpha _1|1,\\ |\varphi _1^{}=\mathrm{sin}\alpha _1|0+\mathrm{cos}\alpha _1|1,\end{array}$$
(5)
respectively, where $`0\alpha _0,\alpha _1\frac{\pi }{2}`$. The density operator of the particle becomes

$$\rho _p^{}=\frac{1}{3}\left(\mathrm{cos}^2\alpha _0|\varphi _0\varphi \left|+\mathrm{sin}^2\alpha _0\right|\varphi _0^{}\varphi |\right)+\frac{2}{3}\left(\mathrm{cos}^2\alpha _0|\varphi _1\varphi \left|+\mathrm{sin}^2\alpha _0\right|\varphi _1^{}\varphi |\right).$$
(6)
Bob’s two pure strategies, sticking on $`|0`$, and switching to $`|1`$, are denoted by $`N`$ and $`V`$, respectively, satisfying

$$N\rho =0\left|\rho \right|0,\text{ }V\rho =1\left|\rho \right|1.$$
(7)
We first confine Bob’s strategies in a classical mixture region, that is

$$S_B\left(\eta \right)=\eta N+\left(1\eta \right)V,$$
(8)
where $`0\eta 1`$. The expected probability for Bob to win is

$$\begin{array}{c}P_B=S_B\left(\eta \right)\rho _p^{}=\frac{1}{3}\left[\eta \left(\mathrm{cos}^4\alpha _0+\mathrm{sin}^4\alpha _0\right)+2\left(1\eta \right)\mathrm{sin}^2\alpha _0\mathrm{cos}^2\alpha _0\right]\\ +\frac{2}{3}\left[\left(1\eta \right)\left(\mathrm{cos}^4\alpha _1+\mathrm{sin}^4\alpha _1\right)+2\eta \mathrm{sin}^2\alpha _1\mathrm{cos}^2\alpha _1\right].\end{array}$$
(9)
The corresponding expected gain for Bob is

$$G_B=2P_B1.$$
(10)
It is easy to find the Nash equilibrium of the problem: Alice adopts a deterministic strategy

$`|\varphi _0`$ $`=`$ $`|\varphi _1={\displaystyle \frac{1}{\sqrt{2}}}\left(|0+|1\right),`$ (11)
$`|\varphi _0^{}`$ $`=`$ $`|\varphi _0^{}={\displaystyle \frac{1}{\sqrt{2}}}\left(|0+|1\right),`$ (12)
while Bob adopts a probabilistic strategy

$$S_B\left(\frac{1}{2}\right)=\frac{1}{2}\left(N+V\right).$$
(13)
The equilibrium expected winning probability and gain of Bob are

$$P_B^e=\frac{1}{2},\text{ }G_B^e=0.$$
(14)
During the deducing of the Nash equilibrium, our discussion is limited in a simple case, i.e., initially, Alice puts the particle in one of the three boxes and Bob chooses between sticking and switching at the end. Next, we simply show that the Nash equilibrium is stable in their whole strategic spaces: Alice may put the particle in a superposition state, while Bob may choose the quantum superposition of sticking and switching $`R(\beta )`$, with

$$R(\beta )\rho =(\mathrm{cos}\beta 0|+\mathrm{sin}\beta 1|)\rho (\mathrm{cos}\beta |0+\mathrm{sin}\beta |1).$$
(15)
If Alice adopts the strategy of Equations $`(11)`$, according to Eq. $`(6)`$, the density operator of the particle becomes

$$\rho _p^{}=I.$$
(16)
No matter what strategy Bob adopts, pure or mixture of Eq. $`(14)`$, $`G_BG_B^e=0`$ is always satisfied. On the other hand, if Bob adopts the strategy of Eq. $`(12)`$, then,

$$S_B\left(\frac{1}{2}\right)\rho =\frac{1}{2}\left(N+V\right)\rho =\frac{1}{2}tr\rho \frac{1}{2},$$
(17)
which is independent of Alice’s strategy (the density operator of the particle). Therefore, neither of them can improve his/her expected gain ($`0`$ in this case) by changing his/her strategy while the other player does not. That is, the pair of strategies of Eqs. $`(11)`$ and $`(12)`$ is a Nash equilibrium.

Obviously, there is no deterministic Nash equilibrium, the reason lies in that Alice’s strategy has two variable while Bob’s pure strategy has one.

The power of the quantum measurement strategy may be embodied more clearly in the generalized $`N`$-stage Monty Hall problem, which can be delineated as follows: Step 1, Alice puts a particle in one of $`N`$ boxes. Bob picks one box. Step 2, Alice reveals an empty one from the other $`N1`$ boxs and gives Bob the option of switching to one of the other $`N2`$ boxes. Step 3, Alice reveals another empty boxes, etc. After $`N`$ stages, the gambling finishes. The best classical strategy of Bob is: stick until the last choice, then switch. The optimal expected winning probability is $`\frac{N1}{N}`$. Obviously, Bob will definitely win, provided $`N\mathrm{}`$. However, if Alice is allowed to adopt quantum measurement strategy, it is easy to verify that there still exists a Nash equilibrium: Alice waits until the last step to adopt the strategy of Eqs. (11), while Bob sticks until the last choice to adopt the strategy of Eq. (12). Their expected gains are both $`0`$, which means Alice can still play a fair game with Bob by adopting quantum measurement strategy. The main reason is that in quantum measurement, there exists collective measurement, while in classical measurement, there’s only orthogonal measurement.

In conclusion, we have generalized the Monty Hall problem to the quantum domain. It is shown that a fair two-party zero-sum game can be carried out if a player is permitted to adopt quantum measurement strategy, while in classical situation, the other player can always win with high probability.

We thank Dr. Derek Abbott for calling our attention to the present problem and helpful discussions. This work was supported by the National Natural Science Foundation of China.


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# The environments of FRII radio sources

## 1 Introduction

Are classical double radio sources (FRIIs; Fanaroff & Riley 1974) strongly overpressured with respect to the external medium, or are they approximately in pressure equilibrium with it? This question is crucial to our understanding of the dynamics and evolution of radio sources. It seems clear that FRIIs expand with time along their jet axis, with the momentum flux supplied by the jet being balanced (on average) by the ram pressure of the external medium. But, as pointed out by Scheuer (1974), their lateral expansion, perpendicular to the jet axis, depends on the difference between the internal (lobe) pressure and the external (gas) pressure. If the internal pressure is always much greater than the external pressure (both at all times in the source’s lifetime and at all points along its length), then the source will expand laterally, at a speed controlled by the pressure difference; in the limit of strong overpressuring of the lobe the expansion will be supersonic and an elliptical bow shock will surround the source \[model A of Scheuer (1974)\]. On the other hand, if the internal pressure becomes similar to the pressure in the hot plasma of the external medium, then the transverse expansion will be subsonic or will cease entirely, although the supersonic linear expansion will continue (Scheuer’s model C). Scheuer pointed out that the variation of the external pressure along a source’s length could lead to a situation where the inner parts only are underpressured and contract, so that eventually buoyancy forces would push the radio lobes away from the galaxy. (We will discuss this ‘cocoon crushing’ process further in section 1.)

Scheuer (1974) preferred model C, since at that time observations of radio sources did not show the strong lobe emission that model A predicts as a result of requiring high internal pressure. Since better data now show that the lobes are the dominant radio-emitting components at low frequencies, the objection to model A vanishes, and many authors take model A to be a good first-order picture of the evolution of a radio source. But despite the numerous observational advances of the last 25 years, the question of whether all classical doubles are in fact strongly overpressured with respect to their environments – that is, whether all classical doubles can be described by Scheuer’s model A – is still open.

The observation that axial ratios (i.e. the ratio of the length of the source to its width, by some suitable definition) are similar for sources of very different lengths (and hence ages) is often taken to be compelling evidence that the lobes of radio galaxies expand transversely throughout their lives. If radio sources were confined transversely throughout their lives, or if they came into pressure equilibrium with the external medium at a relatively early stage in their existence, there would be a strong trend for longer sources to be relatively thinner, which is not observed (Miller et al. 1985). Recent self-similar models for classical double radio galaxies (e.g. Kaiser & Alexander 1997) depend on this transverse expansion, which in turn depends on the internal pressure of the lobes being much greater than any external pressure from the radio galaxy’s environment.

X-ray observations provide insight into this problem by allowing us to measure properties of the hot, high-pressure phase of the external medium. Early investigations based on Einstein data found insufficient external pressure to balance the minimum-energy pressure in a few FRII sources, in support of model A. For example, Arnaud et al. (1984) found that the archetypal classical double 3C 405 (Cygnus A) had a minimum lobe pressure slightly higher than the external pressure, and Miller et al. (1985) argued that upper limits on the X-ray emission from a small sample of lower-power FRII sources implied that they were unconfined by an external atmosphere. However, lower-power FRI sources inhabit a range of environments, from poor groups to rich clusters, and it is now well established that the minimum pressures in their kpc-scale radio structures are almost always lower, by an order of magnitude or more, than those in the X-ray-emitting gas (Morganti et al. 1988; Killeen, Bicknell & Ekers 1988; Feretti et al. 1990; Taylor et al. 1990; Feretti, Perola & Fanti 1992; Böhringer et al. 1993; Worrall, Birkinshaw & Cameron 1995; Hardcastle, Birkinshaw & Worrall 1998b; Worrall & Birkinshaw 2000a). Subsequent observations with ROSAT have suggested that the minimum pressures in some FRIIs are also in fact lower than those in the X-ray emitting gas (Carilli, Perley & Harris 1994; Leahy & Gizani 1999). This makes it worthwhile to assess the present observational information on pressures in the external media of a large sample of FRII sources, and to see what support there is for the ‘model A’ description of these objects.

We have recently made a study of those sources in the 3CRR sample (Laing, Riley & Longair 1983) with pointed ROSAT observations (Hardcastle & Worrall 1999, hereafter paper I). Slightly over half of the sample was observed with ROSAT, and 80 per cent of the observed sources were detected, giving us a large sample of observations with good spatial resolution. The FRIIs in the observed sample span the redshift range from 0.03 to 1.5 and are a good cross-section of those in 3CRR as a whole. In this paper we discuss the environments of FRII sources taken from this sample, and the implications for radio-source models.

Throughout the paper we use a cosmology with $`H_0=50`$ km s-1 Mpc-1 and $`q_0=0`$.

## 2 Data

### 2.1 Sources with modelled atmospheres

61 FRII 3CRR sources were observed with ROSAT, as described in paper I. Of these, 26 FRII radio galaxies (including 6 broad-line radio galaxies) and 19 FRII quasars were detected. However, the majority of the detections were not good enough to allow us to characterise the spatial distribution of extended emission, either because of poor statistics or because the X-ray emission was dominated by a nuclear point source. The FRII objects for which we were able to fit spatially resolved models to the X-ray data in paper I are listed in Table 1, together with the details of the ROSAT observation. In addition to the objects described by Laing et al. (1983) as FRIIs, we have included the ‘jetted double’ source 3C 346 (which though formally an FRI has weak hotspots), and Cygnus A (3C 405) which is not a 3CRR object because of its low galactic latitude.

We have used $`\beta `$ models to describe the radial distribution of gas, using the method described by Birkinshaw & Worrall (1993). In paper I we fitted only a few, physically reasonable values of $`\beta `$ to the X-ray data for each source, and quoted the best-fitting combination of $`\beta `$ and core radius. Since here we are interested in determining the full range of uncertainty in the derived pressures, we adopt the method applied by Worrall & Birkinshaw (2000b) to 3C 346 and allow a wide range of values of $`\beta `$ and core radius in our fits. For each source we find the best-fit values of the pressure at the projected inner and outer radii of the radio lobe of interest. Uncertainties in pressure correspond to $`\chi ^2\chi _{\mathrm{min}}^2+1`$ ($`\pm 1\sigma `$ for one interesting parameter), where $`\beta `$, core radius, $`\beta `$-model normalization and normalization of a central point source are all free parameters. In several cases the errors in pressure are highly asymmetrical, allowing pressures much larger than the best-fit values. These are sources where the data are centrally peaked, and thought to contain a strong AGN-related nuclear component, but where the fitting procedure allows, within the errors, a large fraction of the central peak to be in high-pressure gas.

An estimate of the hot-gas temperature is necessary to determine the pressure and its uncertainty. A direct measurement from X-ray data is used if available. Otherwise, we assume $`kT=1`$ keV \[based on our observations of the environments of low-redshift FRI objects; Worrall & Birkinshaw (1994, 2000a)\] for sources which inhabit low-luminosity X-ray environments, and a temperature derived from the temperature-luminosity relation (as discussed in paper I) for the high-luminosity objects. Where we estimate the temperature, we assume that the X-ray emission can be described with a Raymond-Smith model with 0.5 cosmic abundance.

Calculated pressures are tabulated in Table 1. The choice of lobe for pressure estimates is discussed in section 2.3.

### 2.2 Limits on external pressure

The results discussed above are for sources in which an extended environment was detected and separated from the nuclear point source, where present. There is a risk of bias (in the sense of selecting the most X-ray luminous environments) if we do not also consider upper limits from sources without well-characterized environments, which make up the majority of the ROSAT-observed sample. Because we do not have radial-profile information for these objects, we must adopt a model for the gas distribution and temperature of the undetected group or cluster. In paper I we assumed that high-redshift sources without detected extended emission have environments similar to those of the detected clusters, with $`kT=5`$ keV, $`\beta =0.9`$ and core radius 150 kpc. This model seems unlikely to be appropriate for low-redshift FRIIs which, as we know both from X-ray work (paper I) and optical studies (e.g. Prestage & Peacock 1988), do not typically lie in rich environments. For nearby FRIIs we have used a model of a typical group-scale atmosphere \[based on our observations of nearby FRIs; Canosa et al. (1999), Worrall & Birkinshaw (2000a)\] which has $`kT=1`$ keV, $`\beta =0.35`$ and core radius 40 kpc. We adopt a redshift of 0.3 as the boundary between the two types of FRII atmosphere. The choice of model parameters does not affect the derived upper limits on central gas pressure by more than a factor 3 for typical sources around the boundary redshift.

Of the total of 63 sources, 16 were not detected in the observations discussed in paper I, and we have determined upper limits on the central count density by using the upper limits derived for point-source components in that paper, which were obtained by applying Poisson statistics to a suitably chosen detection cell. We obtain limits on the central normalization of a $`\beta `$-model by considering how many counts it would contribute to a detection cell, taking the size of the cell and the PSF of the instrument into account.

For the 14 sources which were detected, but which had too few counts to allow a convincing radial-profile fit to be carried out, we assume that the total counts in the source region constitute an upper limit on the contribution from an extended component in that region, taking into account the fact that the $`\beta `$-model will also contribute some counts to the background region. Choices of source region and background region are discussed in paper I, but typically for HRI data an on-source circle of 1 arcmin radius and a background annulus extending to 2 arcmin were used, while for PSPC data the corresponding radii were normally 2 and 3 arcmin respectively.

Finally, for the 20 sources which were detected and found to have radial profiles consistent with the point-spread function (mostly high-$`z`$ quasars), we use the technique described in paper I to put an upper limit on the count rate from an extended component. This involves simulating observations of a point source and extended component and finding the count rate at which the extended component would reliably be detected in the radial profile. For the broad-line radio galaxy 3C 390.3 we use the archival PSPC image, rather than the large number of short HRI observations of Harris, Leighly & Leahy (1998) which we discussed in paper I.

These procedures give us limits on central count density, which we translate into central proton number density and pressure using the relations given by Birkinshaw & Worrall (1993). These limits are tabulated in Table 2.

### 2.3 Minimum pressures

For each of the observed sources we have used existing radio data to determine a minimum pressure in one of the radio lobes; we choose the one which better matches a cylindrical geometry and which is less affected by compact structure such as jets and hotspots. Minimum pressures are calculated on the assumption that the radio emission is synchrotron, and that the only contributions to the internal energy density come from synchrotron-emitting electrons (and possibly positrons) and the magnetic field. The minimum energy density which allows us to obtain the observed synchrotron emissivity can then be calculated, and the minimum pressure is derived from this.

There are several different possible approaches to calculating this minimum energy density. Using a number of simple assumptions, including a power-law distribution of electron energies with $`N(E)\mathrm{d}E=N_0E^p\mathrm{d}E`$ between $`E=E_{\mathrm{min}}`$ and $`E_{\mathrm{max}}`$ and zero elsewhere, the total minimum energy density in a synchrotron source with cylindrical geometry is proportional to

$$u_{\mathrm{TOT}}\left[(1+\kappa )\frac{S}{\theta _l\theta _r^2D_\mathrm{L}}I\right]^{\frac{4}{p+5}}$$
(1)
where $`S`$ is the observed radio flux, $`\theta _l`$ and $`\theta _r`$ are the observed angular length and radius respectively, $`D_\mathrm{L}`$ is the luminosity distance to the source, and $`\kappa `$ is the ratio between the energy densities in non-radiating and radiating particles; $`I`$ is a function of the energy range of the electron power law, defined as

$$I=\{\begin{array}{cc}\mathrm{ln}(E_{\mathrm{max}}/E_{\mathrm{min}})\hfill & p=2\hfill \\ \frac{1}{2p}\left[E_{\mathrm{max}}^{(2p)}E_{\mathrm{min}}^{(2p)}\right]\hfill & p2\hfill \end{array}$$

There is a relatively weak dependence of the minimum energy on parameters such the source dimensions and $`\kappa `$, and an extremely weak dependence on the energy range used.

To perform minimum-energy calculations for our sources we use computer code which performs the synchrotron emissivity and electron energy integrals numerically, thus allowing us to use more complex electron energy spectra. Normally we assume that the electron energy spectrum is a power law with energy index $`p`$ of 2 between $`E_{\mathrm{min}}=5\times 10^6`$ eV ($`\gamma _{\mathrm{min}}=10`$) and $`E_{\mathrm{max}}=5\times 10^{10}`$ eV ($`\gamma _{\mathrm{max}}=10^5`$); this is the standard energy index derived for first-order Fermi acceleration at strong shocks. For our flux measurements we have used the lowest-frequency available radio data of good quality, so as to minimise the effect of any age-related steepening in the electron spectrum (which is most marked at high electron energies and so high radio frequencies) and to reduce the contribution of hotspots, which have flat spectra. Where two or more radio frequencies are available, we have allowed the electron energy index to steepen to 3 at a best-fit energy, to account roughly for the effects of synchrotron ageing. We set $`\kappa `$ to zero and approximate the lobes as uniform cylinders to derive an average ‘lobe pressure’. \[We expect that the pressure is reasonably constant throughout the lobes of an FRII radio source, except at or close to the hotspot, because of the high expected sound speed in the radio-emitting plasma, as argued by Kaiser & Alexander (1997).\] We assume that the sources are in the plane of the sky; this means (equation 1) that we overestimate the minimum pressure by a factor of $`(\mathrm{sin}\theta )^{4/7}`$, where $`\theta `$ is the angle to the line of sight, but this factor is small compared to the other uncertainties in the calculation unless $`\theta `$ is very small (see section 3.3).

For some of the sources without well-characterised X-ray environments, radio maps were not available to us in digital form, and we used total 178-MHz flux densities from Laing et al. (1983), corrected to the Baars et al. (1977) flux scale, and total source size from published maps to estimate an average minimum pressure. Where the published maps were not good enough to give us an estimate of the width of the source we assumed an axial ratio (ratio of total length to total width) of 4.5.

Minimum pressures are tabulated in Tables 2 and 3.

## 3 Why do radio sources appear underpressured?

Tables 1, 2 and 3 and Fig. 1 show that, with very few exceptions, the minimum pressures of the radio lobes are well below the measured pressures or upper limits on pressure in the central part of the hot-gas component of the environment. In the majority of the detected sources in Tables 1 and 3 the cluster pressure is higher than the lobe pressure even at the far ends of the sources, where the cluster pressure is lowest.

As shown in Fig. 2, the few sources with minimum pressures higher than the limits on their central thermal pressures are all small objects, with lobe lengths less than the (assumed) core radii. This seems to be mainly because of a strong anticorrelation between minimum pressure and source size; sources which are small ($`10`$ kpc) and luminous enough to be in the 3CRR catalogue naturally have very high minimum pressures. This overpressuring with respect to the external medium is what we would expect to find if the small sources are young, a point we return to briefly in section 4. In this section we shall concentrate on the more typical sources with linear sizes $`10`$ kpc.

There are several reasons why the true radio-lobe pressure may be closer to the thermal pressure than implied by Fig. 1. In this section of the paper we consider them in turn. Our choice of $`p=2`$ determines the index $`4/7`$ that appears in many of the approximate relations we quote (see equation 1).

### 3.1 X-ray uncertainties

The thermal pressures depend directly on the X-ray emission. The accuracy of our pressure estimates thus depends on the quality of our data, and in particular on whether the source has spatially resolved, modelled structure, whether it is detected, and whether it is dominated by a non-thermal point source, as follows.

* Sources with modelled emission. Figures 1 and 2 show that the errors on the thermal pressures in these sources do not in general allow thermal pressures to lie below the minimum pressures.
* Detected sources with too few counts to model. 14 of the upper limits on pressure are based on X-ray detections which had too few counts to allow modelling of the sources’ spatial structure. These are upper limits only in the sense that there is an unknown contribution from non-thermal emission. All of these sources (except 3C 236) have weak radio cores, so that from the observed correlation between radio and X-ray nuclear emission (paper I) we would not expect a strong contribution to the X-ray emission from the active nucleus; the detected X-ray emission will come almost entirely from hot gas. The estimated limits on pressure should then be very close to the true values for these sources.
* Non-detections. The majority of the 16 non-detected sources have short or off-axis observations. Since we are aware of no bias in the ROSAT observations in the sense that more sensitive observations were made for sources with suspected richer cluster environments, the non-detections are consistent with having been drawn from the same population as the detections. It is nevertheless possible that the true values for the thermal pressures in these sources lie a long way below our limits.
* Detections with dominant point source. Our ability to detect atmospheres in these 20 sources is limited by the strength of the central component (and by uncertainties in the HRI PSF) rather than by sensitivity. Obviously here, as for the non-detections, we cannot rule out the possibility that in some or all cases the true pressures lie a long way below the upper limits.

Some of the FRIIs may have much lower thermal pressures than the upper limits that appear in Table 2 and Figures 1 and 2. But without any evidence to the contrary, the simplest picture is that most FRIIs with linear sizes $`10`$ kpc are similar to our detected sources and so are underpressured.

### 3.2 Cosmology

Our choice of cosmology does not significantly affect the relationship between radio and thermal pressures. If the Hubble parameter is $`50h`$ km s-1 Mpc-1, then the minimum pressure in the radio lobes goes approximately as $`h^{\frac{4}{7}}`$ (equation 1), while the thermal pressure goes as $`h^{\frac{1}{2}}`$ for a detected X-ray environment whose angular scale we know; no sensible change in $`h`$ can eliminate the pressure differences. For upper limits, we have chosen a fixed linear size, and so it might seem that the estimated upper limit on thermal pressure is independent of $`h`$. However, since the linear size we choose is taken from observations on the assumption of $`h=1`$, the upper limits on thermal pressure go as $`h^{1/2}`$ in this case too.

### 3.3 Effects of projection

Projection affects the ratio of radio to thermal pressure according to the approximate relation

$$\frac{p_{\mathrm{th}}}{p_\mathrm{r}}=𝒦\left(\frac{p_{\mathrm{th}}^{}}{p_\mathrm{r}^{}}\right)=(\mathrm{sin}\theta )^{4/7}\left(\frac{1+R^2}{1+R^2/\mathrm{sin}^2\theta }\right)^{3\beta /2}\left(\frac{p_{\mathrm{th}}^{}}{p_\mathrm{r}^{}}\right)$$

where $`p_{\mathrm{th}}^{}`$ and $`p_\mathrm{r}^{}`$ are the originally inferred thermal and radio pressures, $`\theta `$ is the angle of the radio structure to the line of sight and $`R`$ is the ratio between the apparent (projected) distance along the radio galaxy and the core radius of the cluster (Birkinshaw & Worrall 1993). Depending on the values of $`R`$ and $`\theta `$, projection can either decrease or increase the pressure ratio. Fig. 3 shows contours of values of this relation as a function of $`R`$ and $`\theta `$. It will be seen that for small $`R`$ the assumption of no projection causes us to underestimate the ratio of thermal to minimum pressure ($`𝒦>1`$). This may be important, for example, in the case of 3C 346, which appears to have similar X-ray and radio pressures, but whose radio structure (prominent core, bright one-sided jet, small linear size) is suggestive of projection effects, and which lies in a cluster with a large core radius, so that $`R`$ is small even at the end of the source (see also Worrall & Birkinshaw 2000b). It may also be important for some of the small sources in Table 2 whose inferred minimum lobe pressures are close to or exceed the upper limits on central pressure. For most sources in our sample $`R`$ is zero for the inner pressure measurement, and therefore projection can only cause the corrected minimum pressure to be smaller than the estimated minimum pressure. For larger $`R`$ and small $`\theta `$ Fig. 3 shows that we overestimate the ratio of thermal pressure to minimum pressure, but this effect only becomes large ($`𝒦<0.1`$) for very small angles to the line of sight ($`\theta 10^{}`$); few, if any, of the observed sources are likely to be this strongly projected. Therefore it is unlikely that projection alone can be responsible for the discrepancy between radio and thermal pressures.

### 3.4 Radio-related contributions to the X-ray emission

We have assumed that all the extended X-ray emission in the detected sources can be attributed to the hot intra-cluster medium. Brunetti, Setti & Comastri (1997) argue that there may be a significant contribution to the extended X-ray emission of radio sources from inverse-Compton scattering of the IR–optical photons from a central quasar by the low-energy electron population in the radio lobes. In addition, there is necessarily inverse-Compton emission from scattering of cosmic microwave-background (CMB) photons. If these processes are important in our objects, then they will cause us to overestimate the thermal pressures in the cluster environment. For some well-studied, low-redshift objects in our sample, it is clear from the observations that the X-ray emission is dominated by cluster emission, since it is approximately radially symmetrical and extends further than the radio lobes. This is true, for example, of 3C 123, 3C 295, 3C 346, 3C 388 and 3C 405 in Table 1. For the distant object 3C 220.1, the ASCA observations of Ota et al. (2000), in which an iron line is detected, seem to confirm the conclusion of Hardcastle, Lawrence & Worrall (1998) that the extended emission is cluster-related. On the other hand, Brunetti et al. (1999) suggest in the case of 3C 219 that a large fraction of the extended emission in an HRI image is inverse-Compton in origin, which, if true, would mean that the pressures we estimate for the thermal emission in this source are too high by up to an order of magnitude. For the other sources, most of which are at high redshift, the spatial resolution and sensitivity of existing X-ray data is inadequate to distinguish between the two models, and we must await planned Chandra observations. But on the balance of the evidence so far, and given the optical evidence pointing to the existence of clusters around high-redshift objects, we feel justified in our assumption that the extended emission is dominated by a thermal intra-cluster component.

### 3.5 Temperature assumptions

In many cases, including all the upper limits, we have no adequate measurement of the temperature of the hot X-ray emitting gas. The estimates for about half the detected sources are based on the temperature-luminosity relationship of David et al. (1993), which appears to hold out to redshifts $`0.5`$ or even greater (Mushotzky & Scharf 1997, Donahue et al. 1998), comparable with the highest redshifts where we have been able to separate nuclear and extended emission. There is a good deal of scatter in the temperature-luminosity relation and so these results are uncertain by perhaps a factor of 2. As shown in Figure 4, inferred pressure is approximately linearly dependent on assumed temperature for $`kT>0.5`$ keV, and so to account for the discrepancy between thermal and minimum radio pressures the estimated temperatures would need to be systematically high by a factor 5–10, which seems unlikely.

Some of the sources we have considered may well contain cooling flows, so that the whole idea of a uniform ‘cluster temperature’ may be misleading. In general, cooling flows will only affect the innermost regions of the cluster and are not relevant on scales comparable to the linear size of the radio source, but they may cause us to overestimate central cluster pressures; for example, the pressure in the central bin of the deprojection analysis by Reynolds & Fabian (1996) of the cooling flow in the Cygnus A cluster is a factor 3 lower than the central pressure quoted in Table 3 (though still much higher than the minimum pressure in the lobes) while the pressure at 70 arcsec from the core is similar to our value. More observations are required to measure the influence of possible cooling flows in the cluster environments of these sources.

### 3.6 Electron spectrum assumptions

In calculating minimum energies we have assumed a fixed value ($`p=2`$) for the power-law index of the electron energy distribution at low energies, corresponding to a low-frequency spectral index $`\alpha `$ (the ‘injection index’) of 0.5 ($`\alpha =(p1)/2`$). This should be realistic if the electrons in the lobes were accelerated at non-relativistic strong shocks. The energy density in electrons, and therefore the radio-related pressure, depends strongly on our choice of $`p`$ (equation 1). For sources which are described by a simple power law (i.e. with no spectral break) we obtain minimum pressures which are a factor $`2`$$`4`$ higher for $`p=2.5`$ and $`4`$$`16`$ higher for $`p=3`$ (the exact value depends on the frequency of flux measurement). If we were to adopt $`p=3`$ for all sources we would obtain minimum pressures close to or exceeding the thermal values in many cases. However, such a high value of $`p`$ is inconsistent with particle acceleration models and with observations of the low-energy spectral indices of radio sources, where $`\alpha `$ is generally significantly less than 1.

At frequencies $`>1`$ GHz, corresponding to the majority of the radio observations we have used, $`\alpha `$ is typically greater than 0.5 in the lobes. The steeper spectral index is conventionally attributed to spectral ageing effects. Where possible we have made a rough correction for these steeper values of $`\alpha `$ by using more than one frequency and fitting a high-energy break in the electron spectrum. (Sources where this has been done are marked with an asterisk in Tables 2 and 3.) For sources with insufficient spectral information we have neglected spectral ageing, and so our synchrotron flux may underestimate the normalization of the low-energy electron spectrum, causing us to underestimate the minimum pressure. However, the underestimation is at most a factor 2 in a typical source.

We discuss the effects of varying the low-energy cutoff of the electron spectrum in section 3.9.

### 3.7 The minimum energy/equipartition assumption

There is little strong justification for the assumption that the radio lobes are near to their minimum pressures, or, roughly equivalently, that there is equal energy density in radiating electrons and magnetic fields. To provide an order of magnitude increase in radio pressure the magnetic field strength in a typical object must be roughly three times greater than, or five times less than the minimum-energy value.

Observations of inverse-Compton emission in the X-ray have suggested in a few well-studied cases that the field strengths are at or close to equipartition with the radio-emitting electrons, both in the lobes (e.g. Feigelson et al. 1995, Tsakiris et al. 1996) and hotspots (3C 405, Harris, Carilli & Perley 1994; 3C 295, Harris et al. 2000; 3C 123, Hardcastle et al. in prep.) of radio galaxies. Field strengths much lower than the equipartition value would give rise to substantial inverse-Compton X-ray emission from the lobes in many sources, but there are few detections to date. Having said this, there are several sources (e.g. 3C 120, Harris et al. 1999; Pictor A, Röser & Meisenheimer 1987) with X-ray hotspots which are too bright to be consistent either with an X-ray synchrotron model (without invoking a separate population of electrons) or with inverse-Compton emission at equipartition, which may be evidence that field strengths are far below equipartition in the hotspots of some sources. The X-ray jet in the quasar PKS 0637-752 is a particularly dramatic case of radio-related X-ray emission which cannot easily be explained using the equipartition assumption (Chartas et al. 2000).

### 3.8 Filling factors

If the synchrotron-emitting plasma has a volume filling factor $`\varphi `$ less than unity, then synchrotron volume emissivities are underestimated, and the corresponding minimum pressures and energy densities $`u_{\mathrm{TOT}}`$ in the plasma increase by a factor $`\varphi ^{4/7}`$ (equation 1). But the dynamically interesting quantity is the energy density averaged over the volume of the lobe, which is proportional to $`\varphi ^{3/7}`$, so a filling factor $`\varphi <1`$ cannot on its own account for the discrepancy between internal and external pressures. If we assume (as is often implicitly done in discussions of low filling factor) that a non-radiating ‘fluid’ with an energy density roughly equal to $`u_{\mathrm{TOT}}`$ fills the gaps between emitting regions, then the total energy density increases as $`\varphi ^{4/7}`$, and filling factors of $`\varphi 0.02`$ are required to make the lobe pressures similar to the pressures in the X-ray-emitting gas.

For a given synchrotron flux level, the observed X-ray flux from inverse-Compton scattering of CMB photons is proportional to the mean number density of electrons of appropriate energies in the lobes, which is proportional to $`\varphi ^{3/7}`$, so lower filling factors would mean lower inverse-Compton fluxes from the lobes. But if the space-filling ‘fluid’ is relativistic electrons, so that we have a uniform electron population with strong field-strength variations, the CMB inverse-Compton flux from the lobes should vary as $`\varphi ^{4/7}`$, since the number density of electrons outside the emitting regions is roughly the same as that inside the emitting regions. On the other hand, the flux from synchrotron-self-Compton emission (e.g. from hotspots) is dependent on the number density of electrons in the emitting regions, which is proportional to $`\varphi ^{4/7}`$, so that we would in general expect higher X-ray fluxes from synchroton-self-Compton emission if the filling factor were low, although the actual flux is strongly influenced by the geometry of the emitting region, which affects the number density of photons available for scattering. If the space-filling fluid is electrons, the geometry dependence of this process is weaker.

For $`\varphi 0.02`$ throughout the source, we would thus expect X-ray emission from inverse-Compton scattering of CMB photons in the lobes to be roughly a factor of 5 less than, or a factor of 10 greater than the equipartition predictions, while synchrotron-self-Compton emission from hotspots should be higher than predicted by a factor of 10; although there are few existing observations, the data (section 3.7) suggest that the filling factor is not this low. But because the dependences on $`\varphi `$ are so weak, we cannot rule out a contribution from low filling factors to the pressure discrepancy.

### 3.9 Non-radiating particles

A large contribution to the energy density in the lobes may be made by protons and other particles, such as low-energy electrons, which do not emit synchrotron radiation in observable wavebands. Firstly, the lobes may contain thermal protons. The lack of internal Faraday depolarization of radio lobes places some limits on the internal thermal particle content given simple models for the magnetic field structure (e.g. Dreher et al. 1987), but large amounts of thermal material can be hidden by field reversals (Laing 1984) so these limits are not generally very useful. In FRI radio galaxies there is almost certainly some contribution to the energy density from thermal protons entrained by the trans-sonic jets, but this cannot account for the whole of the pressure discrepancy even in those objects, because some well-studied sources (e.g. Böhringer et al. 1993; Hardcastle, Worrall & Birkinshaw 1998) show X-ray deficits in the lobes which would not be observed if a large amount of thermal gas at a temperature comparable to that of the external medium was present in them. (Cooler gas could be present but proportionally higher densities would be needed to provide a useful contribution to the internal pressure; it is hard to see where very hot thermal protons would come from, as there is no obvious efficient heating process.) Deficits of X-ray emission associated with the lobes are also reported in the FRII Cygnus A (Carilli, Perley & Harris 1994), which suggests that thermal material cannot account for the pressure discrepancy in this source either. In any case, the supersonic jets of FRIIs have less opportunity to entrain thermal material, though they may pick up some mass from stellar winds as they pass through the galaxy (Bowman, Leahy & Komissarov 1996).

Alternatively, FRII jets may be electron-proton from the start, with relativistic protons providing the additional pressure required. From equation 1, the minimum pressure is proportional to $`(1+\kappa )^{4/7}`$, where $`\kappa `$ is the ratio between the numbers of non-emitting and synchrotron-emitting particles and the two populations of particles are assumed to have the same energy distribution. Values of $`\kappa 60`$ are thus required to increase the pressure by a factor 10. However, equation 1 applies for equal energy densities in particles and magnetic field. If (as the measurements of inverse-Compton emission would indicate) the equality is between magnetic field energy density and energy density in radiating particles only, the energy density in relativistic protons need only be $`20`$ times that in electrons or magnetic field to bring the lobes back into pressure balance with the external medium. As discussed by Leahy & Gizani (1999), this still has a large effect on the energy requirements for the source. Arguments for a proton-dominated jet are presented by e.g. Celotti & Fabian (1993).

Finally, it is possible to hide some energy density in electrons and positrons with low energies (Lorentz factors $`<10`$) which, for magnetic field strengths around equipartition, do not radiate in observable wavebands in the lobes. For our standard low-energy electron energy index of 2, extending our assumed low-energy cutoff of $`\gamma _{\mathrm{min}}=10`$ down to $`\gamma _{\mathrm{min}}=1`$ does not help a great deal, increasing the equipartition energy density by only $`10`$ per cent; the effects would be greater (equation 1) if the energy index were steeper. But if there is a large sub-relativistic population of particles which do not follow the power-law distribution in energy, it is possible to make a substantial difference to the energy density. It has been argued that $`\gamma _{\mathrm{min}}100`$ is required in the bases of AGN jets to reproduce the observed levels of synchrotron self-Compton emission (Ghisellini et al. 1992), though this argument is somewhat sensitive to the details of energy transport close to the nucleus. If $`\gamma _{\mathrm{min}}>100`$ in the jets then we do not expect to see a substantial population of $`\gamma 100`$ electrons in the lobes (the timescales for synchrotron/IC loss seem too long for these processes to produce a significant low-$`\gamma `$ population of electrons). If Wardle et al. (1998) are correct, however, low-energy ($`\gamma 1`$) electrons are required to provide the Faraday conversion giving rise to circular polarization in the radio jets of quasars, and so there is some scope remaining for accounting for some of the missing pressure in this way.

## 4 Consequences for models

FRII radio sources cannot be underpressured with respect to the external medium for the whole of their length, as the minimum pressures would suggest, or we would not observe lobes at all. The data force us, like Leahy & Gizani (1999), to the conclusion that there is some additional contribution to the internal pressure in at least some, and maybe all FRIIs. The most likely candidates, from the discussion above, are internal protons, magnetic field strengths a factor of a few away from the minimum-energy values, or low filling factors. All of these require coincidences to explain the similarity of the magnetic field strengths derived from observations of inverse-Compton emission to the minimum-energy values in a few sources, but are otherwise consistent with observation. As yet there are few measurements of inverse-Compton emission from the lobes of powerful FRIIs due to the difficulty of detecting low-surface-brightness extended X-ray features and distinguishing them from the X-ray-emitting atmospheres; but see Tsakiris et al. (1996) for observations of a few low-$`z`$ giant objects which suggest field strengths close to, but slightly below, the equipartition value with no proton contribution. If further observations confirm that field strengths are normally close to the levels predicted by equipartition arguments, then the internal-proton model seems the best contender, since it can most easily accommodate such a result.

However, our observations provide no support for the common assumption that radio sources are highly overpressured over their whole length with respect to the external medium, as in model A of Scheuer (1974). To produce highly overpressured sources, with supersonic lateral expansion, we would need a still larger contribution from protons, low filling factors or non-equipartition field strengths in the lobes. The X-ray data do not rule out a model for radio-source dynamics more similar to Scheuer’s model C, in which the sources have lobe pressures comparable to the external pressure in the X-ray atmosphere, at least by the time they reach linear sizes of hundreds of kpc. Indeed, from the point of view of the power that is required to be transported by the jet, such a model is the most parsimonious we can construct.

This has implications for the self-similar models described by Kaiser & Alexander (1997, hereafter KA), which require radio sources to be described by model A. In these models (and indeed in any realistic model of a radio source) the lobe pressure decreases as a function of time or source length. So it is quite possible for a source to start off highly overpressured (as it seems the small sources discussed in section 3 must be), and later to come into equilibrium with the external medium. From equations 31 and 34 of KA, it can be seen that for a source of constant jet power there is an approximately linear decrease in lobe pressure with source length given some simple assumptions about the external atmosphere111Williams (1991) derives a stronger but qualitatively similar dependence on source length on the assumption of a uniform external medium.. As discussed in section 1, because the pressure in the external medium decreases with distance from the cluster centre, which is in general coincident with the central nucleus of the radio source, while the pressure in the lobes is constant at a given moment along the source length because of the high internal sound speed, a source can be underpressured in its inner regions while being overpressured (and continuing to expand transversely) further from the nucleus. The inner parts of the lobes will be crushed by the external thermal medium on a timescale given by the sound crossing time in the medium, which is typically of the order $`10^8`$ years (comparable to the lifetime of the radio source). The result will therefore be a slow contraction of the inner lobe \[the ‘cocoon crushing’ of Williams (1991)\] eventually removing the radio-emitting plasma altogether from the central regions of the source. Although not fatal to the source, the contraction of its inner regions will involve a departure from self-similarity.

There may be some evidence for this process in the tapered and sometimes absent inner lobes seen in some FRII sources (although this may to some extent just be a result of spectral ageing), and the compact appearance of high-redshift, luminous radio sources (Jenkins & McEllin 1977) may be a result of their rich cluster environments. Hardcastle (1999) speculated that cocoon crushing might even account for the appearance of wide-angle-tail radio sources in clusters. Observations suggesting that axial ratio is independent of length may be failing to take account of the variation of width along the source, and studies of large samples of sources do show a weak correlation of axial ratio with length (Black 1992), subject to the same caveat about the effects of spectral ageing. So it seems that both the X-ray and radio data suggest the possibility of a breakdown of self-similar expansion, at least in older sources.

To make this argument quantitative, we have applied the KA model to some of the sources in Tables 1 and 2. Our X-ray data provide the necessary information on the cluster density as a function of radius; together with the jet power and the source lengths and axial ratios (measured from radio maps) they allow us to calculate the expected internal pressures in the lobes. If we use the widely adopted values of jet power $`Q_0`$ calculated by Rawlings & Saunders (1991), which are based on minimum-energy assumptions, we compute expected lobe pressures which are in good agreement with the minimum pressures we have derived for the sources in all cases where the approximations we use (chiefly those involved in mapping our $`\beta `$-models onto KA’s simplified density profiles) are applicable. But the computed pressures, like the minimum pressures, lie well below the external thermal pressure, whereas in the KA model the internal pressure must always be above the external pressure. The KA model thus cannot consistently describe these radio sources if the jet powers are as low as those estimated by Rawlings & Saunders, unless the estimated cluster temperatures are much too high; equivalently, we could say that the KA model together with minimum energy assumptions ‘predicts’ cluster temperatures of order 0.1 keV, much lower than observed. In the KA model, the internal pressure scales as $`Q_0^{2/3}`$ for a radio source of fixed length in a fixed environment, so we need large increases in $`Q_0`$, by 2–3 orders of magnitude, to produce sources which will be overpressured at the cluster centre when the jet length is hundreds of kpc, as the KA model requires for self-similarity. A smaller increase in $`Q_0`$ will produce sources which at large jet lengths are susceptible to the cocoon-crushing process described above, and so which deviate from the self-similar model.

## 5 Conclusions

We have examined the ROSAT observations for all 3CRR FRIIs for which pointed data exist, and estimated thermal pressures in their X-ray emitting atmospheres. Although many of our estimates of thermal pressure are limits, our data strongly suggest that many, and maybe most, FRIIs with linear sizes $`10`$ kpc have lobe minimum pressures which lie below the external thermal pressure. FRIIs are thus probably similar to the better-studied population of FRIs. Since it is not physically possible for lobes to be so strongly underpressured, the implication is that one or more of the standard minimum-energy assumptions is wrong. The most obvious way of solving this problem is to have a dominant contribution to the energy density in the lobes from non-radiating particles such as protons, though we cannot rule out other possibilities, such as a low volume filling factor for the radio-emitting plasma. It is then a ‘coincidence’ that a few studies have found magnetic field energy densities in lobes and hotspots close to the energy density in electrons. Further observations with XMM and Chandra, which should allow the routine detection of inverse-Compton emission from the lobes and hotspots of radio sources, will allow these possibilities to be tested in more detail.

The transverse expansion of FRII sources will remain supersonic over their expected lifetimes, as in model A of Scheuer (1974), and therefore self-similar, as in the models of KA, only if the internal pressures (and consequently the power supplied by the jet, $`Q_0`$) are typically several orders of magnitude above the minimum values. In more parsimonious models, with values of $`Q_0`$ only an order of magnitude above the minimum-energy values quoted by Rawlings & Saunders (1991), the expansion of sources can initially be self-similar but there will be departures from self-similarity for large objects. Without an independent way of estimating the proton content of lobes we have no way of knowing which of these situations really obtains, but purely on energy budget grounds we feel that modellers should be reluctant to rule out the low-$`Q_0`$ scenario. At least for large sources, model C of Scheuer (1974) may be the right one to use after all.

## Acknowledgements

We are grateful to Christian Kaiser for helpful comments on an early draft of this paper, to Mark Birkinshaw for comments on a later version, and to Guy Pooley and George Gilbert for providing electronic radio maps of high-$`z`$ radio galaxies. We thank an anonymous referee for comments which enabled us to improve the paper. This work was supported by PPARC grant GR/K98582, and made use of NASA’s Astrophysics Data System Abstract Service.