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# Holography of charges in gauge theories LPT-ENS/01-21

## 1 Introduction

Between 1918 and 1961  there was no clearly defined total charge in gauge theories and in particular in General Relativity. The few physicists who have read Noether’s paper will recall what we might call Hilbert’s disaster; namely the property of any global current in a gauge theory to be a total divergence. In those days the asymptotic structure of spacetime had not been formalised not to speak of the topological charges. We shall explain this statement and recall that in the Maxwell case it is so obvious that we do not pay attention, what happens is that the Noether current is on-shell equal to a topological current (by Gauss’ law).

The mathematical reasoning can be adapted to the situation of time independent gauge invariance as it is encountered in perfect fluids. There the dynamical object is a map from lagrangian coordinate volume to the laboratory vessel, even for a compressible fluid the adiabaticity and isentropy conditions ensure that all Lagrangian volume elements are indistinguishable and hence guarantee time-independent diffeomorphism invariance, actually volume preserving ones. We are in a situation where gauge invariance is realised without gauge fields, no metric is available (general relativistic fluids would be presented with a metric in laboratory coordinates). For Gedanken vessels without boundary there still can be helicity or enstrophies, the conserved charges in 3 (resp.2) space dimensions. The helicity has been analysed by H. K. Moffatt see  and the reference to J. J. Moreau. What may be surprising for a general relativist is that we do not need to use a boundary component nor special asymptotics, what replaces that is a field dependent one-parameter subgroup of the time independent volume preserving diffeomorphisms, its existence is in turn a consequence of the gauge symmetry namely the Helmholtz-Kelvin theorem . The topological looking character of helicity, namely its interpretation as an average linking number of vortex lines, clashes clearly with our Noetherian interpretation especially in view of a variant of the following result.

In passing we mention a general lemma obtained in  about the forcing of Noether charges under rather general conditions, the assumption of velocity independent transformation can be relaxed for fluids. The idea is that contrary to the use of a boost in relativistic or galilean physics which requires 3 symmetries, for instance time and space (x) translations and boosts mixing x and t coordinates and their charges, we actually need only one symmetry to be able to generate a solution with nonzero-momentum from a static solution. The price to be paid is that one learns only how to modify initial conditions, yet although the resolution of the dynamical problem is left open, it is not needed and one knows that the charge has increased after the appropriate kick.

The transmutation of bulk charges into boundary charges in gauge theories carries difficulties and advantages. The main misconception of most textbooks is that the so-called improvement terms of the currents is under control, it actually requires serious work. On the other hand the possibility to work at infinity (more precisely at one component of infinity) allows for singularities inside and the discussion should be entirely focussed away from those (but for the variational principle which strictly speaking requires handling of all boundary components!).

Special cases like global (bulk) Killing vectors permit a standard Noetherian treatment when they exist. Subtle global questions arise as well for locally asymptotically flat solutions for instance; there one must distinguish the local measurement of the asymptotic field and the total charge value assuming spherical symmetry, both may obey a different relationship than in the classical case. Finally p-form gauge invariances follow a similar pattern .

## 2 Surface terms and arbitrary “improvements”

It is easy to prove that when a rigid symmetry is actually a subgroup of a gauge symmetry its Noether current is a total divergence. The proof  see the works of Bergmann’s school relies on locality and an expansion in derivatives of the symmetry parameter at a point: if they are all independent the result follows. For instance in the case of second order equations of motion one obtains

$$J_\xi :=\xi .J+𝒅\xi .\mathbf{}U$$
(1)
which is valid for all $`\xi `$ displacements. Henceforth $`𝒅J_\xi =0`$ implies $`J=𝒅U`$. $`U`$ is traditionally called a superpotential.

This had been also discussed (actually independently) in . There gauge invariance was slightly enlarged by allowing gauge parameters that are closed but not exact, then the generalised Noether theorem for closed one-forms is precisely this total divergence formula. The extension to arbitrary closed p-forms is straightforward, and the closed 0-forms are precisely the constant parameters of the original Noether theorem.

Here comes an obvious corollary namely that the currents which are well known to be defined up to a total divergence when one modifies the action by a surface term that changes the boundary variation, are now totally arbitrary in a gauge context unless restricted by some extra requirement .

Let us assume that the variation of the fields depend on the gauge parameter and its derivative, then U depends up to a surface contribution only on the derivative part of the variation. When gauge invariance is implemented without gauge field it happens that U vanishes and hence the current as well (2d conformal theories, kappa symmetry…). In the fluid case the invariance is only under volume preserving transformations the current is given by the sole Lagrange multiplier for this constraint and the “conservation” of vorticity obtains after taking a curl that kills the latter.

## 3 Fluid flow invariants

The action of isentropic fluids is given by

$$L=\frac{1}{2}\left(\frac{x^i}{\tau }\right)^2e(det\frac{x^i}{a^a},s(a^a))\mathrm{\Phi }(x^i)$$
(2)
The basic fields of our theory are the fluid-particle Eulerian coordinates $`x^i(a^a,\tau )`$. The cells of fluid are labelled by the $`a^a`$ at a given time $`\tau `$. The $`i,j,k\mathrm{}`$ indices will be used for the laboratory space (called $`x`$-space) whereas the $`a,b,c\mathrm{}`$ will be for the internal label space (called $`a`$-space) both with the same dimension $`D`$. The labelling follows the fluid particles along the dynamics. The labels are the Lagrangian coordinates. $`\mathrm{\Phi }(x^i)`$ is the potential of some external force. $`e`$ is just the specific internal energy, a given thermodynamic function of $`det\frac{x^i}{a^a}`$ and of the specific entropy $`s`$. The important hypothesis here is that the entropy $`s`$ depends neither on the labels nor on the time $`\tau `$, these are respectively homentropy and adiabaticity or isentropy conditions.

In a gauge theory there are infinitely many one parameter subgroups of the gauge group, each one of them has its conserved Noether charge, they are in general useless as they are gauge dependent. What saves our day is that for a very specific field dependent transformation the current is in fact physical. We can choose diffeomeorphisms that preserve the volume and are time independent by taking them as constant multiples of the vorticity. The resulting charge in 3 dimensions is nothing but the celebrated helicity that has important applications in turbulence and in particular in magnetohydrodynamics . The Moreau Moffatt helicity reads in Eulerian coordinates as the Hopf index for the velocity (viewed as a potential one form):

$$H_M=vdv.$$
(3)
Let us now present our forcing lemma which might be useful at least for numerical simulations as it will involve in the present situation the Lagrangian coordinates. The latter are notoriously important in turbulence and regrettably hard to access experimentally. So let us assume that a Noether rigid invariance does not involve the time derivatives of the coordinates of a Lagrangian system. The fluid case requires more general hypotheses and we refer to the paper  for details.

Lemma: given a global or rigid Noether symmetry and the associated charge given, with $`x`$ representing the coordinates or field variables, by $`\delta x=\xi (x)`$ and $`Q=J_\xi `$ , then the change of $`Q`$ under the impulsive forcing at some time t given with u the corresponding velocities by

$$\delta x=0,\delta u=\xi (x)$$
(4)
is precisely equal to

$$\delta Q=(^2L/uu).\xi .\xi $$

This is a positive quantity in view of the positivity of the acceptable kinetic terms.

Clearly a random change in the initial conditions will change the value of the charge as it is not in general a symmetry transformation, the interesting fact is that our specific kick is in a sense optimised to increase the charge. Let us mention also that in all odd space dimensions one finds one conserved charge (at least?) and in the even case an infinite number of them.

## 4 Local GL(d,R) formulation of General Relativity

Let us now return to our main discussion of relativistic gauge invariant theories. It turns out to be much easier to use first order formulations to analyse the conserved currents. Surprisingly a new formulation of Einstein’s gravity remained to be discovered. It lies above both the Palatini formalism in which metric and torsion free connection are taken as the independent variables and the Cartan-Weyl tetrad formulation where local Lorentz invariance is implemented through the introduction of the moving frames and the compensating non-propagating Lorentz connection. In this new variational principle the metric, the moving frames $`\theta ^a`$ and the linear connections $`\omega _b^a`$ are all independent. One obtains the previous formulations by gauge fixing and partial extremisation. Let us mention one interesting feature namely a projective invariance under modifications of the linear connection by an arbitrary Weyl type diagonal part

$$\delta _\kappa \omega _b^a=\kappa \delta _b^a$$
(5)
$$\delta _\kappa \theta ^a=\delta _\kappa g^{ab}=0$$
(6)
where $`\kappa `$ is an arbitrary one-form.

The charge corresponding to a careful treatment of boundary terms turns out to be the KBL energy  in the case of asymptotically flat boundary conditions.

A general consequence of symmetries is the existence of relations between equations of motion. In the rigid Noetherian case the conservation of the current is such a differential relation. In the gauge case the Noether identities are algebraic relations expressing the fact that some variations vanish identically. The interesting situation arises here , see references therein and in particular , that all the equations of motion are in fact consequences of the symmetry in the sense that they follow from the conservation laws, this is typical of unique geometric Lagrangians (at a given order).

## 5 Holography

In the rigid symmetry situation where the Noether procedure does provide a simple and general construction of currents up to topological terms, the conservation of charges follows from an extra hypothesis namely that there is no leak of charge at infinity, the corresponding flux should vanish in the use of Stokes theorem between two equal time surfaces.

In the gauge case where the charge is given by a flux at infinity at a given time, again one must assume that there is no leak but the proof uses Stokes theorem at infinity only. It may be useful to emphasize that in that context not only the current is ill defined, pseudo-energy momentum tensors proliferate out of control, but the total bulk charge is also ill-defined. At least this is the case whenever there is a singularity even when it is hidden behind an horizon. It is only recently and in special cases that a mass at the horizon has been constructed. Clearly one needs the analog of the asymptotic flatness condition there or some well posed boundary condition, this has been realised only for the so-called isolated case  up to now. The bulk charge only exists in fine as the sum of all the boundary contributions.

Let us now recall the Regge Teitelboim hypothesis . First of all a variational principle requires a well defined choice of boundary conditions for each component of the boundary. The symmetries to be discussed are those that preserve these asymptotic constraints. For example in the asymptotically flat situation the metric tends in a well defined way to the flat metric and the remaining symmetry at infinity is the rigid Poincaré group. In the case of the Einstein-Hilbert scalar action it is well known that one must modify the action by a surface term involving the second fundamental form, alternatively there is a non scalar action that only involves first derivatives of the metric through its quadratic dependence on the connection.

The gauge constraints due to reparametrisation invariance can be written as

$$G(\xi ,t)=\xi ^AG_A𝑑x$$
(7)
where the gauge parameter $`\xi `$ tends to zero at infinity for proper gauge transformations. Under an arbitrary variation one may following  require that the variation of $`G`$ be a bulk integral of an expression proportional to the local variations of the fields, physically it means that the degrees of freedom are in the bulk. Now if one applies this principle to the conserved charges ie the same expressions $`G`$ for parameters that are nonzero at infinity one finds that they must be modified by surface terms so as to restore the bulk feature of the variation, in fact the evaluation of charges would have been zero otherwise as the constraints vanish onshell. It is a little bit paradoxical to restore bulkiness through a surface term, this is holography at its best. What has been shown in  is that the resulting variational equation for the superpotential $`U`$ can be formulated in a covariant fashion. The integrability condition has been recently discussed in  see also the many references to R. Wald’s earlier work in there. A different approach can be found in . In  we show that the construction of the symplectic form actually resembles the current discussion and compare various approaches.

Numerous applications confirm the above hypothesis . Typically naive approaches are prone to mistakes by factors of two as there is no systematics at all.

In conclusion we believe there are important open questions left open. The canonical treatment of null infinity is not systematic, horizons are still problematic in general, extended objects bring many new questions to our mind, all of them are rather urgent.


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# Early-universe constraints on Dark Energy

\[

## Abstract

In the past years ’quintessence’ models have been considered which can produce the accelerated expansion in the universe suggested by recent astronomical observations. One of the key differences between quintessence and a cosmological constant is that the energy density in quintessence, $`\mathrm{\Omega }_\varphi `$, could be a significant fraction of the overall energy even in the early universe, while the cosmological constant will be dynamically relevant only at late times. We use standard Big Bang Nucleosynthesis and the observed abundances of primordial nuclides to put constraints on $`\mathrm{\Omega }_\varphi `$ at temperatures near $`T1MeV`$. We point out that current experimental data does not support the presence of such a field, providing the strong constraint $`\mathrm{\Omega }_\varphi (\text{MeV})<0.045`$ at $`2\sigma `$ C.L. and strengthening previous results. We also consider the effect a scaling field has on CMB anisotropies using the recent data from Boomerang and DASI, providing the CMB constraint $`\mathrm{\Omega }_\varphi 0.39`$ at $`2\sigma `$ during the radiation dominated epoch.

\]

Introduction. Recent astronomical observations  suggest that the energy density of the universe is dominated by a dark energy component with negative pressure which causes the expansion rate of the universe to accelerate. One of the main goals for cosmology, and for fundamental physics, is ascertaining the nature of the dark energy .

In the past years scaling fields have been considered which can produce an accelerated expansion in the present epoch. The scaling field is known as “quintessence” and a vast category of “tracker” quintessence models have been created (see for example  and references therein), in which the field approaches an attractor solution at early times, with its energy density scaling as a fraction of the dominant component. The desired late time accelerated expansion behaviour is then set up independently of initial conditions, with the quintessential field dominating the energy content.

Let us remind the reader of the two key differences between the general quintessential model and a cosmological constant: firstly, for quintessence, the equation-of-state parameter $`w_\varphi =p/\rho `$ varies in time, usually approaching a present value $`w_0<1/3`$, whilst for the cosmological constant remains fixed at $`w_\mathrm{\Lambda }=1`$. Secondly, during the attractor regime the energy density in quintessence $`\mathrm{\Omega }_\varphi `$ is, in general, a significant fraction of the dominant component whilst $`\mathrm{\Omega }_\mathrm{\Lambda }`$ is only comparable to it at late times.

Future supernovae luminosity distance data, as might be obtained by the proposed SNAP satellite, will probably have the potential to discriminate between different dark energy theories . These datasets will only be able to probe the late time behaviour of the dark energy component at red-shift $`z<2`$, however. Furthermore, since the luminosity distance depends on $`w`$ through a multiple integral relation, it will be difficult to infer a precise measurement of $`w(z)`$ from these datasets alone .

In this Letter we take a different approach to the problem, focusing our attention on the early time behaviour of the quintessence field, when the tracking regime is maintained in a wide class of models, and $`\mathrm{\Omega }_\varphi `$ is a significant ($`0.01`$, say) fraction of the overall density.

In particular, we will use standard big bang nucleosynthesis and the observed abundances of primordial nuclides to put constraints on the amplitude of $`\mathrm{\Omega }_\varphi `$ at temperatures near $`T1`$MeV. The inclusion of a scaling field increases the expansion rate of the universe, and changes the ratio of neutrons to protons at freeze-out and hence the predicted abundances of light elements.

The presence of this field in the radiation dominated regime also has important effects on the shape of the spectrum of the cosmic microwave background anisotropies. We use the recent anisotropy power spectrum data obtained by the Boomerang  and DASI  experiments to obtain further, independent constraints on $`\mathrm{\Omega }_\varphi `$ during the radiation dominated epoch.

There are a wide variety of quintessential models; we limit our analysis to the most general ones, with attractor solutions established well before nucleosynthesis.

More specifically, we study a tracker model based on the exponential potential $`V=V_0e^{\lambda \varphi }`$ . If the dominant component scales as $`\rho _n=\rho _0(\frac{a_0}{a})^n`$, then the scaling field eventually approaches an attractor solution, and its fractional energy density is given by $`\mathrm{\Omega }_\varphi =\frac{n}{\lambda ^2}`$. However, the pure exponential potential, since it simply mimics the scaling of the dominant matter in the attractor regime, cannot produce an accelerated expanding universe in the matter dominated epoch.

Therefore, we focus our attention on a recently proposed model by Albrecht and Skordis (referred to as the AS model from herein) , motivated by physics in the low-energy limit of M-theory, which includes a factor in front of the exponential, so that it takes the form $`V=V_0\left((\varphi _0\varphi )^2+A\right)e^{\lambda \varphi }`$. The prefactor introduces a small minimum in the potential. When the potential gets trapped in this minimum its kinetic energy disappears, triggering a period of accelerated expansion, which never ends if $`A\lambda ^2<1`$ .

In Fig. 1 we introduce and summarise the main results of the paper. In the figure, the BBN constraints obtained in section 2, and the CMB constrains obtained in section 3 are shown together with two different versions of the AS model which both satisfy the condition $`\mathrm{\Omega }_\varphi =0.65`$ today.

Constraints from BBN. In the last few years important experimental progress has been made in the measurement of light element primordial abundances. For the $`{}_{}{}^{4}He`$ mass fraction, $`Y_{\text{He}}`$, two marginally compatible measurements have been obtained from regression against zero metallicity in blue compact galaxies. A low value $`Y_{\text{He}}=0.234\pm 0.003`$  and a high one $`Y_{\text{He}}=0.244\pm 0.002`$  give realistic bounds. We use the high value in our analysis; if one instead considered the low value, the bounds obtained would be even stronger.

Observations in different quasar absorption line systems give a relative abundance for deuterium, critical in fixing the baryon fraction, of $`D/H=(3.0\pm 0.4)10^5`$ . Recently a new measurement of deuterium in the damped Lyman-$`\alpha `$ system was presented , leading to the weighted abundance $`D/H=(2.2\pm 0.2)10^5`$. We use the value from  in our analysis; the use of  leads to even stronger bound.

In the standard BBN scenario, the primordial abundances are a function of the baryon density $`\eta \mathrm{\Omega }_bh^2`$ only. To constrain the energy density of a primordial field a $`T`$ MeV, we modified the standard BBN code , including the quintessence energy component $`\mathrm{\Omega }_\varphi `$. We then performed a likelihood analysis in the parameter space $`(\mathrm{\Omega }_bh^2,\mathrm{\Omega }_\varphi ^{BBN})`$ using the observed abundances $`Y_{\text{He}}`$ and $`D/H`$. In Fig. 2 we plot the $`1,2`$ and $`3\sigma `$ likelihood contours in the $`(\mathrm{\Omega }_bh^2,\mathrm{\Omega }_\varphi ^{BBN})`$ plane.

Our main result is that the experimental data for $`{}_{}{}^{4}He`$ and $`D`$ does not favour the presence of a dark energy component, providing the strong constraint $`\mathrm{\Omega }_\varphi (\text{MeV})<0.045`$ at $`2\sigma `$ (corresponding to $`\lambda >9`$ for the exponential potential scenario), strengthening significantly the previous limit of , $`\mathrm{\Omega }_\varphi (\text{MeV})<0.2`$. The reason for the difference is due to the improvement in the measurements of the observed abundances, especially for the deuterium, which now corresponds to approximately $`\mathrm{\Delta }N_{\text{eff}}<0.20.3`$ additional effective neutrinos (see, e.g. ), whereas Ref.  used the conservative value $`\mathrm{\Delta }N_{\text{eff}}<1.5`$.

One could worry about the effect of any underestimated systematic errors, and we therefore multiplied the error-bars of the observed abundances by a factor of $`2`$. Even taking this into account, there is still a strong constraint $`\mathrm{\Omega }_\varphi (\text{MeV})<0.09`$ ($`\lambda >6.5`$) at $`2\sigma `$.

Constraints from CMB. The effects of a scaling field on the angular power spectrum of the CMB anisotropies are several . Firstly, if the energy density in the scaling quintessence is significant during the radiation epoch, this would change the equality redshift and modify the structure of the peaks in the CMB spectrum (see e.g. ).

Secondly, since the inclusion of a scaling field changes the overall content in matter and energy, the angular diameter distance of the acoustic horizon size at recombination will change. This would result in a shift of the peak positions on the angular spectrum. It is important to note that this effect does not qualitatively add any new features additional to those produced by the presence of a cosmological constant .

Third, the time-varying Newtonian potential after decoupling will produce anisotropies at large angular scales through the Integrated Sachs-Wolfe (ISW) effect. Again, this effect will be difficult to disentangle from the same effect generated by a cosmological constant, especially in view of the affect of cosmic variance and/or gravity waves on the large scale anisotropies.

Finally, the perturbations in the scaling field about the homogeneous solution will also slightly affect the baryon-photon fluid modifying the structure of the spectral peaks. However, this effect is generally negligible.

From these considerations, supported also by recent CMB analysis , we can conclude that the CMB anisotropies alone cannot give significant constraints on $`w_\varphi `$ at late times. If, however, $`\mathrm{\Omega }_\varphi `$ is significant during the radiation dominated epoch it would leave a characteristic imprint on the CMB spectrum. The CMB anisotropies can then provide a useful cross check on the bounds obtained from BBN.

To obtain an upper bound on $`\mathrm{\Omega }_\varphi `$ at last scattering, we perform a likelihood analysis on the recent Boomerang  and DASI  data. The anisotropy power spectrum from BOOMERang and DASI was estimated in $`19`$ bins between $`\mathrm{}=75`$ and $`\mathrm{}=1025`$ and in $`9`$ bins, from $`\mathrm{}=100`$ to $`\mathrm{}=864`$ respectively. Our database of models is sampled as in , we include the effect of the beam uncertainties for the BOOMERanG data and we use the public available covariance matrix and window functions for the DASI experiment. There are naturally degeneracies between $`\mathrm{\Omega }_m`$ and $`\mathrm{\Omega }_\mathrm{\Lambda }`$ which are broken by the inclusion of SN1a data .

By finding the remaining “nuisance” parameters which maximise the likelihood, we obtain $`\mathrm{\Omega }_\varphi <0.39`$ at $`2\sigma `$ level during the radiation dominated epoch. Therefore, while there is no evidence from the CMB anisotropies for a presence of a scaling field in the radiation dominated regime, the bounds obtained are actually larger than those from BBN.

In Fig. 3 we plot the CMB power spectra for 4 alternative scenarios. The CMB spectrum for the model which satisfies the BBN constraints is practically indistinguishable from the spectrum obtained with a cosmological constant. Nonetheless, if the dark energy component during radiation is significant, the change in the redshift of equality leaves a characteristic imprint in the CMB spectrum, breaking the geometrical degeneracy. This is also found when considering non- minimally coupled scalar fields , even when the scalar is a small fraction of the energy density at last scattering. In the minimally coupled models considered here, this is equivalent to an increase in the neutrino effective number, i.e. altering the number of relativistic degrees of freedom at last scattering.

In Fig. 4 we have plotted the corresponding matter power spectra together with the decorrelated data points of Ref. . As one can see, the model with $`\lambda =3`$ is in disagreement with the data, producing less power than the model with $`\lambda =8`$, with this last one still mimicking a cosmological constant. The less power can be still explained by the increment in the radiation energy component which shift the equality at late time and the position of the turn-around in the matter spectrum towards larger scales. A bias factor could in principle solve the discrepancy between the $`\lambda =3`$ model and the data, however, the matter fluctuations over a sphere of size $`8h^1\mathrm{Mpc}`$ are $`\sigma _80.5`$ to be compared with the observed value $`\sigma _8=0.56\mathrm{\Omega }_m^{0.47}0.9`$ . Weak lensing observations  may open up further opportunities to constrain quintessence models even more tightly through the matter power spectrum.

Conclusions. We have examined BBN abundances and CMB anisotropies in a cosmological scenario with a scaling field. We have quantitatively discussed how large values of the fractional density in the scaling field $`\mathrm{\Omega }_\varphi `$ at $`T1`$MeV can be in agreement with the observed values of $`{}_{}{}^{4}He`$ and $`D`$, assuming standard Big Bang Nucleosynthesis. The $`2\sigma `$ limit $`\mathrm{\Omega }_\varphi (1\text{MeV})<0.05`$ severely constrains a wide class of quintessential scenarios, like those based on an exponential potential. For example, for the pure exponential potential the total energy today is restricted to $`\mathrm{\Omega }_\varphi =\frac{3}{4}\mathrm{\Omega }_\varphi (1\text{MeV})0.04`$. Our $`2\sigma `$ limit on the $`\lambda `$ parameter, could also place useful constraints on other dark energy models. In the case of the Albrecht-Skordis model, for example, combining our result with the condition $`A\lambda ^21`$, one finds that $`A<0.02`$ in order to have an eternal acceleration. Furthermore, if we want to have $`\mathrm{\Omega }_\varphi 0.65`$, then one must have $`\varphi _0<29`$.

As mentioned earlier, our BBN constraint is limited to models assuming standard Big Bang Nucleosynthesis, where the scaling field simply adds energy density to the expanding universe.

The bound on $`\mathrm{\Omega }_\varphi (\text{MeV})`$ can be also weakened by introducing new physics which might change the electron neutrino distribution function. Such distortions will alter the neutron-proton reactions, and subsequently the final abundances. Such new physics could take the form of heavy decaying neutrinos, or light electron neutrinos oscillating with a sterile species, both of which can lead to fewer effective degrees of freedom (see e.g.  and references therein).

There are several quintessence models which evade the BBN bound, and let us mention a few. The simplest way is to modify the standard model of reheating in order to have late-entry of the field in the attractor solution, after BBN . In the ’tracking oscillating energy’ of Ref.  one can chose parameters which both let $`\mathrm{\Omega }_\varphi `$ be small at BBN times and big today. However, since the probability of the randomly selected parameters decreases rapidly for stronger BBN constraints, this model may not appear too natural (in the language of ). Another class of models which evade the BBN bound are the models exhibiting kination at early times. This means that $`\mathrm{\Omega }_\varphi `$ is suppressed at early times, taking a value well below that made by the BBN constraint .

All these models are compatible with our $`1\sigma `$ constraint obtained from CMB data but they nonetheless leave a characteristic imprint on CMB and also large scale structure. Inevitably therefore future data from satellite experiments like MAP or Planck, and measurements of the matter power spectrum using weak lensing and the Digital SLOAN survey will enable even tighter limits to be placed on the presence of a scalar quintessence field in the early universe.

Acknowledgements It is a pleasure to thank Ruth Durrer, Pedro Ferreira, Gianpiero Mangano, Joe Silk and Julien Devriendt for comments and suggestions. RB and AM are supported by PPARC. SHH is supported by a Marie Curie Fellowship of the European Community under the contract HPMFCT-2000-00607. We acknowledge the use of CMBFAST .


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# Revisiting Weyl’s calculation of the gravitational pull in Bach’s two-body solution

## 1. Introduction

It is well known since a long time (see e.g. ()) that a test body kept at rest in Schwarzschild’s gravitational field undergoes a four-acceleration whose norm tends to infinity if the position of the body is closer and closer to the Schwarzschild two-surface. However the existence of this singular behaviour of the gravitational pull, despite the fact that it can be given an invariant description, has not generally aroused very much concern. By far greater attention has been directed to the features of the world line followed by a test body in free motion, and already in 1950 it has been shown () that, once the singularity in the components of the metric is removed through a coordinate transformation that is aptly non regular at the Schwarzschild surface, a radial timelike geodesic may reach the Schwarzschild singularity and “cross it without a bump”. This early finding by Synge has been the turning point for the program of analytic extension ,. Of course, geodesic motion has a fundamental role in general relativity. Nevertheless, it is quite reassuring that the very notion of the force exerted on a test body that is kept at rest, that has played so fundamental a role in the development of physical knowledge, does find a meaningful, i.e. invariant definition in general relativity. It is less reassuring that the norm of that force may be allowed to grow without limit at some surface in the interior of a manifold meant to be a realistic model of physical occurrences, without providing a justification for this allowance in physical terms.

The definition of the gravitational force felt by a test body of unit mass kept at rest in a static field is connected to the geometric definition of the four-acceleration by way of hypothesis. It would be interesting to calculate this force in an invariant way without availing of this hypothesis: Einstein’s equations alone should suffice for the task. In the present paper the norm of the force exerted on a test body in Schwarzschild’s field is obtained by starting, in the footsteps of Weyl ,, from a particular two-body solution of Einstein’s equations calculated in 1922 by R. Bach .

## 2. Bach’s solution for two “point masses”

While the spherically symmetric field of a “Massenpunkt” was determined by K. Schwarzschild  soon after the discovery of the field equations of general relativity ,  111Schwarzschild actually worked with the next-to-last version of the theory , whose covariance was limited to unimodular transformations. As we shall see later, this fortuitous circumstance had momentous consequences. the class of axially symmetric, static solutions, that could provide some indication about the gravitational pull in a two-body system, was later found ,  by Weyl and by Levi-Civita. Despite the nonlinear structure of the field equations, Weyl succeeded in reducing the problem to quadratures through the introduction of his “canonical cylindrical coordinates”. Let $`x^0=t`$ be the time coordinate, while $`x^1=z`$, $`x^2=r`$ are the coordinates in a meridian half-plane, and $`x^3=\phi `$ is the azimuth of such a half-plane; then the line element of a static, axially symmetric field in vacuo can be tentatively written as:

(2.1)
$$\mathrm{d}s^2=e^{2\psi }dt^2\mathrm{d}\sigma ^2,e^{2\psi }\mathrm{d}\sigma ^2=r^2\mathrm{d}\phi ^2+e^{2\gamma }(\mathrm{d}r^2+\mathrm{d}z^2);$$

the two functions $`\psi `$ and $`\gamma `$ depend only on $`z`$ and $`r`$. Remarkably enough, in the “Bildraum” introduced by Weyl $`\psi `$ fulfils the potential equation

(2.2)
$$\mathrm{\Delta }\psi =\frac{1}{r}\left\{\frac{(r\psi _z)}{z}+\frac{(r\psi _r)}{r}\right\}=0$$

($`\psi _z`$, $`\psi _r`$ are the derivatives with respect to $`z`$ and to $`r`$ respectively), while $`\gamma `$ is obtained by solving the system

(2.3)
$$\gamma _z=2r\psi _z\psi _r,\gamma _r=r(\psi _r^2\psi _z^2);$$

due to the potential equation (2.2)

(2.4)
$$\mathrm{d}\gamma =2r\psi _z\psi _r\mathrm{d}z+r(\psi _r^2\psi _z^2)\mathrm{d}r$$

happens to be an exact differential.

Schwarzschild’s original “Massenpunkt”solution  is recovered exactly when $`\psi `$ is that solution of (2.2) corresponding to the Newtonian potential that one obtains if one segment of the $`z`$-axis is covered by matter with constant mass density . Let $`2l`$ be the coordinate length of this segment, and let $`r_1`$, $`r_2`$ be the “distances”, calculated in the Euclidean way, of a point $`P`$ with canonical coordinates $`z`$, $`r`$ from the end points $`P_1`$ and $`P_2`$ of the segment, that lie on the symmetry axis at $`z=z_1`$ and at $`z=z_2=z_12l`$ respectively. One finds

(2.5)
$$\psi =\frac{1}{2}\mathrm{ln}\frac{r_1+r_22l}{r_1+r_2+2l};\gamma =\frac{1}{2}\mathrm{ln}\frac{(r_1+r_2)^24l^2}{4r_1r_2}.$$

Through a coordinate transformation in the meridian half-plane one proves the agreement with Schwarzschild’s result, if $`m`$ is substituted for $`l`$. We draw the attention of the reader on the fact that the agreement occurs with Schwarzschild’s original solution , not with what is called “Schwarzschild solution” in all the textbooks, but is in fact the spherically symmetric solution found by Hilbert through his peculiar choice of the radial coordinate . In fact by setting

(2.6)
$$zz_2=l(1\mathrm{cos}\vartheta ),$$

one finds that the spatial part $`\mathrm{d}\sigma ^2`$ of the square of the line element on the segment $`P_2P_1`$ becomes

(2.7)
$$\mathrm{d}\sigma ^2=4l^2(\mathrm{d}\vartheta ^2+\mathrm{sin}^2\vartheta \mathrm{d}\phi ^2),$$

i.e. it coincides with the square of the line element of the spherical two-surface that is present at $`r=0`$ in Schwarzschild’s true and original solution  of Einstein’s equations. The solution given by (2.5) is in one-to-one correspondence with that solution, and it does not contain the “interior region” that Hilbert could not help finding  due to the particular way he kept in fixing the radial coordinate.

A static two-body solution is instead obtained if one assumes, like Bach did , that the “Newtonian potential” $`\psi `$ is generated by matter that is present with constant mass density on two segments of the symmetry axis, like the segments $`P_4P_3`$ and $`P_2P_1`$ of Figure 1.

We know already that the particular choice

(2.8)
$$\psi =\frac{1}{2}\mathrm{ln}\frac{r_1+r_22l}{r_1+r_2+2l}+\frac{1}{2}\mathrm{ln}\frac{r_3+r_42l^{}}{r_3+r_4+2l^{}},$$

will produce a vacuum solution to Einstein’s field equations that reduces to Schwarzschild’s original solution if one sets either $`l=0`$ or $`l^{}=0`$. Of course, due to the nonlinearity of (2.3) one cannot expect that $`\gamma `$ will contain only the sum of the contributions

(2.9)
$$\gamma _{11}=\frac{1}{2}\mathrm{ln}\frac{(r_1+r_2)^24l^2}{4r_1r_2},\gamma _{22}=\frac{1}{2}\mathrm{ln}\frac{(r_3+r_4)^24l_{}^{}{}_{}{}^{2}}{4r_3r_4},$$

corresponding to the individual terms of the potential (2.8); a further term is present, that Bach called $`\gamma _{12}`$, and reads

(2.10)
$$\gamma _{12}=\mathrm{ln}\frac{lr_4(l^{}+d)r_1(l+l^{}+d)r_2}{lr_3dr_1(l+d)r_2}+c,$$

where $`c`$ is a constant. Since $`\gamma `$ must vanish at the spatial infinity, it must be $`c=\mathrm{ln}[d/(l+l^{})]`$. With this choice of the constant one eventually finds  that the line element of the two-body solution is defined by the functions

$`e^{2\psi }={\displaystyle \frac{r_1+r_22l}{r_1+r_2+2l}}{\displaystyle \frac{r_3+r_42l^{}}{r_3+r_4+2l^{}}},`$
$`e^{2\gamma }={\displaystyle \frac{(r_1+r_2)^24l^2}{4r_1r_2}}{\displaystyle \frac{(r_3+r_4)^24l_{}^{}{}_{}{}^{2}}{4r_3r_4}}`$
(2.11) $`\left({\displaystyle \frac{d(l^{}+d)r_1+d(l+l^{}+d)r_2ldr_4}{d(l^{}+d)r_1+(l+d)(l^{}+d)r_2l(l^{}+d)r_3}}\right)^2.`$
With these definitions for $`\psi `$ and $`\gamma `$ the line element (2.1) behaves properly at the spatial infinity and is regular everywhere, except for the two segments $`P_4P_3`$, $`P_2P_1`$ of the symmetry axis, where the sources of $`\psi `$ are located, and also for the segment $`P_3P_2`$, because there $`\gamma `$ does not vanish as required, but takes the constant value

(2.12)
$$\mathrm{\Gamma }=\mathrm{ln}\frac{d(l+l^{}+d)}{(l+d)(l^{}+d)},$$

thus giving rise to the well known conical singularity.

## 3. Weyl’s analysis of the static two-body solutions

Due to this lack of elementary flatness occurring on the segment $`P_3P_2`$ the solution is not a true two-body solution; nevertheless Weyl showed  that a regular solution could be obtained from it, provided that nonvanishing energy tensor density $`𝐓_i^k`$ be allowed for in the space between the two bodies. In this way an axial force $`K`$ is introduced, with the evident function of keeping the two bodies at rest 222If a metric is static the definition of rest with respect to that metric can be given in invariant form through the Killing vectors. despite their mutual gravitational attraction. By providing a measure for $`K`$, Weyl provided a measure of the gravitational pull. Let us recall here Weyl’s analysis , of the axially symmetric, static two-body problem.

In writing Einstein’s field equations, we adopt henceforth Weyl’s convention for the energy tensor:

(3.1)
$$R_{ik}\frac{1}{2}g_{ik}R=T_{ik}.$$

Einstein’s equations teach that, when the line element has the expression (2.1), $`𝐓_i^k`$ shall have the form

(3.2)
$$\left(\begin{array}{cccc}𝐓_0^0\hfill & 0\hfill & 0\hfill & 0\hfill \\ & & & \\ 0\hfill & 𝐓_1^1\hfill & 𝐓_2^1\hfill & 0\hfill \\ & & & \\ 0\hfill & 𝐓_1^2\hfill & 𝐓_2^2\hfill & 0\hfill \\ & & & \\ 0\hfill & 0\hfill & 0\hfill & 𝐓_3^3\hfill \end{array}\right)$$

where

(3.3)
$$𝐓_1^1+𝐓_2^2=0.$$

By introducing the notation

(3.4)
$$𝐓_3^3=r\varrho ^{},𝐓_0^0=r(\varrho +\varrho ^{}),$$

Einstein’s equations can be written as:

(3.5)
$$\mathrm{\Delta }\psi =\frac{1}{2}\varrho ,\frac{^2\gamma }{z^2}+\frac{^2\gamma }{r^2}+\left\{\left(\frac{\psi }{z}\right)^2+\left(\frac{\psi }{r}\right)^2\right\}=\varrho ^{};$$

(3.6)
$$𝐓_1^1=𝐓_2^2=\gamma _rr(\psi _r^2\psi _z^2),𝐓_1^2=𝐓_2^1=\gamma _z2r\psi _r\psi _z.$$

Weyl shows that $`\varrho `$ must be interpreted as mass density in the canonical space. To this end he considers the mass density distribution sketched in Figure 2, where $`\varrho `$ is assumed to be nonvanishing only in the shaded regions labeled $`1`$ and $`2`$.

According to (3.5) the potential $`\psi `$ corresponding to this mass distribution can be uniquely split in two terms $`\psi _1`$ and $`\psi _2`$, such that $`\psi _1`$ is a potential function that vanishes at infinity and is everywhere regular outside the region $`1`$, while $`\psi _2`$ behaves in the same way outside the region $`2`$. The asymptotic forms of $`\psi _1`$ and $`\psi _2`$ are such that

(3.7)
$$e^{2\psi _1}=1\frac{m_1}{R}+\mathrm{},e^{2\psi _2}=1\frac{m_2}{R}+\mathrm{}$$

where the mass coefficients $`m_1`$ and $`m_2`$ are given by the integral $`\varrho dV=2\pi \varrho rdrdz`$, performed in the canonical space and extended to the appropriate shaded region. Outside the shaded regions one has $`\varrho =0`$, but there shall be some region between the bodies, let us call it $`L^{}`$, where $`\varrho =0`$ but $`𝐓_i^k0`$, since in a static solution of general relativity the gravitational pull shall be counteracted in some way. Weyl’s procedure for determining $`𝐓_i^k`$ in $`L^{}`$ is the following. Suppose that $`𝐓_i^k=0`$ outside a simply connected region $`L`$ that includes both material bodies. Since $`\psi `$ is known there, we can avail of (2.4), together with the injunction that $`\gamma `$ vanish at infinity, to determine $`\gamma `$ uniquely outside $`L`$. Within $`L^{}`$ we can choose $`\gamma `$ arbitrarily, provided that we ensure the regular connection with the vacuum region and the regular behaviour on the axis, i.e. $`\gamma `$ vanishing there like $`r^2`$. Since $`\psi `$ is known in $`L^{}`$ and $`\gamma `$ has been chosen as just shown, we can use equations (3.5) and (3.6) to determine $`𝐓_i^k`$ there.

If the material bodies include each one a segment of the axis, just as it occurs in Fig. 2, the force $`K`$ directed along the $`z`$ axis, with which the stresses in $`L^{}`$ contrast the gravitational pull can be written as

(3.8)
$$K=2\pi _C(𝐓_1^2\mathrm{d}z𝐓_1^1\mathrm{d}r);$$

the integration path is along a curve $`C`$, like the one drawn in Fig. 2, that separates the two bodies in the meridian half-plane; the value of the integral does not depend on the precise position of $`C`$ because, as one gathers from the definitions (3.5), (3.6):

(3.9)
$$𝐓_{1,1}^1+𝐓_{1,2}^2=0$$

in the region $`L^{}`$. Since the region of the meridian half-plane where $`\varrho =0`$ is simply connected, by starting from $`\psi `$ and from the vacuum equation (2.4), now rewritten as:

(3.10)
$$\mathrm{d}\gamma ^{}=2r\psi _z\psi _r\mathrm{d}z+r(\psi _r^2\psi _z^2)\mathrm{d}r$$

one can uniquely define there the function $`\gamma ^{}`$ that vanishes at the spatial infinity. In all the parts of the $`z`$ axis where $`\varrho =0`$ it must be $`\gamma _z^{}=0`$, $`\gamma _r^{}=0`$, hence $`\gamma ^{}=const.`$, $`\gamma _r^{}=0`$. In particular, in the parts of the axis that go to infinity one shall have $`\gamma ^{}=0`$; let us call $`\mathrm{\Gamma }^{}`$ the constant value assumed instead by $`\gamma ^{}`$ on the segment of the axis lying between the two bodies. The definitions (3.6) can now be rewritten as:

(3.11)
$$𝐓_1^1=𝐓_2^2=\gamma _r\gamma _r^{},𝐓_1^2=𝐓_2^1=\gamma _z\gamma _z^{},$$

and the integral of (3.8) becomes

(3.12)
$$_C(𝐓_1^2\mathrm{d}z𝐓_1^1\mathrm{d}r)=_C(\gamma _z^{}\gamma _z)dz+(\gamma _r^{}\gamma _r)\mathrm{d}r=_C\mathrm{d}(\gamma ^{}\gamma ).$$

Since $`\gamma `$ vanishes on the parts of the $`z`$ axis where $`\varrho =0`$, the force $`K`$ that holds the bodies at rest despite the gravitational pull shall be

(3.13)
$$K=2\pi \mathrm{\Gamma }^{}$$

with Weyl’s definition (3.1) of the energy tensor. When the mass density $`\varrho `$ has in the canonical space the particular distribution considered by Bach and drawn in Fig. 1, $`\mathrm{\Gamma }^{}`$ is equal to $`\mathrm{\Gamma }`$ as defined by (2.12). The measure of the gravitational pull with which the two “material bodies” of this particular solution attract each other therefore turns out to be

(3.14)
$$K=2\pi \mathrm{ln}\frac{(d+l)(d+l^{})}{d(d+l+l^{})}$$

in Weyl’s units. This expression agrees with the Newtonian value when $`l`$ and $`l^{}`$ are small when compared to $`d`$, as expected.

## 4. From Weyl’s $`K`$ to a “quasi” force four-vector $`k_i`$

Despite its mathematical beauty, Weyl’s definition of the gravitational pull for an axially symmetric, static two-body solution appears associated without remedy to the adoption of the canonical coordinate system. It is however possible to obtain through Weyl’s definition of $`K`$, given by (3.8), a “quasi” four-vector $`k_i`$. In fact that expression can be rewritten as

(4.1)
$$K=_\mathrm{\Sigma }𝐓_1^ldf_{0l}^{}\frac{1}{2}_\mathrm{\Sigma }T_1^lϵ_{0lmn}df^{mn},$$

where $`ϵ_{klmn}`$ is Levi-Civita’s totally antisymmetric tensor and $`\mathrm{d}f^{mn}`$ is the element of the two-surface $`\mathrm{\Sigma }`$ generated by the curve $`C`$ through rotation around the symmetry axis. Since the metric is static it is possible to define invariantly a timelike Killing vector $`\xi _{(t)}^k`$ that correspond, in Weyl’s canonical coordinates, to a unit coordinate time translation. Therefore (4.1) can be rewritten as

(4.2)
$$K=\frac{1}{2}_\mathrm{\Sigma }\xi _{(t)}^kT_1^lϵ_{klmn}df^{mn}$$

by still using the canonical coordinates. Now the integrand is written as the “$`1`$” component of the infinitesimal covariant four-vector

(4.3)
$$\xi _{(t)}^kT_i^lϵ_{klmn}\mathrm{d}f^{mn},$$

but of course in general the expression

(4.4)
$$k_i=\frac{1}{2}_\mathrm{\Sigma }\xi _{(t)}^kT_i^lϵ_{klmn}df^{mn}$$

will not be a four-vector, because the integration over $`\mathrm{\Sigma }`$ spoils the covariance. When evaluated in canonical coordinates, the nonvanishing components of $`k_i`$ are $`k_1=K`$ and

(4.5)
$$k_2=2\pi _C(𝐓_2^2\mathrm{d}z𝐓_1^2\mathrm{d}r)=2\pi _C(\gamma _r^{}\gamma _r)dz(\gamma _z^{}\gamma _z)\mathrm{d}r,$$

that however must vanish too, if $`k_i`$ has to become a four-vector defined on the symmetry axis. But, as one sees from Weyl’s analysis, we are at freedom to choose $`𝐓_i^k`$ in $`L^{}`$ as nonvanishing only in a tube with a very small 333This kind of procedure has been used to derive the equations of motion even for structured particles by Einstein, Infeld and Hoffman  and by Fock and Papapetrou (see ). yet finite coordinate radius that encloses in its interior the segment of the symmetry axis lying between the bodies; moreover, we can freely set $`\gamma _z=\gamma _z^{}`$ within the tube. Under these conditions the second term of the integral (4.5) just vanishes, while the first one shall be very small, since the regularity of the surface $`\mathrm{\Sigma }`$ requires that the curve $`C`$ approach the symmetry axis at a straight angle in canonical coordinates. By properly choosing $`𝐓_i^k`$ we thus succeed in providing through equation (4.4) a quasi four-vector $`k_i`$ whose components, written in Weyl’s canonical coordinates, reduce in approximation to $`(K,0,0,0)`$.

## 5. The norm of the force in Bach’s solution when $`2l^{}0`$

Having defined, with the above caveats, the quasi four-vector $`k_i`$ along the segment of the symmetry axis between the two bodies, we can use its “quasi” norm to provide a measure of the force that opposes the gravitational pull. In the case of Bach’s two-body solution, whose line element is defined in canonical coordinates by (2.1) and (2.11), that quasi norm reads

(5.1)
$$k(k^ik_i)^{1/2}=2\pi \mathrm{ln}\frac{(d+l)(d+l^{})}{d(d+l+l^{})}\left[\frac{r_12l}{r_1}\frac{r_42l^{}}{r_4}\right]^{1/2}$$

when measured in Weyl’s units at a point of the symmetry axis for which $`z_3<z<z_2`$. At variance with the behaviour of $`K`$, the quasi norm $`k`$ depends on $`z`$, due to the term of (5.1) enclosed within the square brackets, that comes from $`e^{2\psi }`$. Let us evaluate this quasi norm divided by $`l^{}`$ when $`l^{}0`$, namely, the coefficient of the linear term in the McLaurin series expansion of $`k`$ with respect to $`l^{}`$. Since $`\mathrm{\Gamma }^{}`$, now defined by the right hand side of (2.12), tends to zero when $`l^{}0`$, while performing this limit one can also send to zero the radius of the very narrow tube considered in the previous section. Therefore $`k_i`$ can become a true four-vector and $`k`$ can become a true norm in the above mentioned limit. With this proviso one finds the invariant result

(5.2)
$$\underset{l^{}0}{lim}\left[\frac{k}{l^{}}\right]=\left[\frac{k}{l^{}}\right]_{l^{}=0}=\frac{2\pi l}{d(d+l)}\left(\frac{r_12l}{r_1}\right)^{1/2}.$$

When $`l^{}0`$ the line element of Bach’s solution with two bodies tends to the line element defined by (2.1) and (2.5), that is in one-to-one correspondence with the line element of Schwarzschild’s original solution . Therefore the scalar quantity $`[k/l^{}]_{l^{}=0}`$ evaluated at $`P_3`$ shall be the norm of the force per unit mass exerted by Schwarzschild’s gravitational field on a test particle kept at rest at $`P_3`$. Its value is obtained by substituting $`2d+2l`$ for $`r_1`$ in (5.2). One finds

(5.3)
$$\left(\underset{l^{}0}{lim}\left[\frac{k}{l^{}}\right]\right)_{z=z_3}=\frac{8\pi l}{(2d+2l)^{3/2}(2d)^{1/2}}.$$

If one solves Schwarzschild’s problem in spherical polar coordinates $`r`$, $`\vartheta `$, $`\phi `$, $`t`$ with three unknown functions of $`r`$, i.e. without fixing the radial coordinate, like Combridge and Janne did long ago ,, one ends up to write de Sitter’s line element

(5.4)
$$\mathrm{d}s^2=\mathrm{exp}\lambda \mathrm{d}r^2\mathrm{exp}\mu [r^2(\mathrm{d}\vartheta ^2+\mathrm{sin}^2\vartheta \mathrm{d}\phi ^2)]+\mathrm{exp}\nu \mathrm{d}t^2$$

in terms of one unknown function $`f(r)`$. In fact $`\lambda `$, $`\mu `$, $`\nu `$ are defined through this arbitrary function $`f(r)`$ and through its derivative $`f^{}(r)`$ as follows:

(5.5) $`\mathrm{exp}\lambda ={\displaystyle \frac{f_{}^{}{}_{}{}^{2}}{12m/f}},`$
(5.6) $`\mathrm{exp}\mu ={\displaystyle \frac{f^2}{r^2}},`$
(5.7) $`\mathrm{exp}\nu =12m/f.`$
Here $`m`$ is the mass constant; of course the arbitrary function $`f`$ must have the appropriate behaviour as $`r\mathrm{}`$. Schwarzschild’s original solution  is eventually recovered , by requiring that $`f`$ be a monotonic function of $`r`$ and that $`f(0)=2m`$. Let us imagine that a test body be kept at rest in this field. With our symmetry-adapted coordinates, its world line shall be invariantly specified by requiring that the spatial coordinates $`r`$, $`\vartheta `$, $`\phi `$ of the test body be constant in time. If

(5.8)
$$\alpha =(a_ia^i)^{1/2}$$

is the norm of the acceleration four-vector

(5.9)
$$a^i\frac{\mathrm{d}u^i}{\mathrm{d}s}+\mathrm{\Gamma }_{kl}^iu^ku^l$$

along the world line of the test body, one finds:

(5.10)
$$\alpha =\frac{m}{f^{3/2}(f2m)^{1/2}}.$$

This norm is assumed by way of hypothesis to be equal to the norm of the force per unit mass needed for constraining the test particle to follow a world line of rest despite the gravitational pull of the Schwarzschild field . The consistency of the hypothesis with Einstein’s theory requires that $`\alpha `$ be equal to the scalar quantity $`[k/l^{}]_{l^{}=0,z=z_3}`$ that provides the norm of the force per unit mass for Bach’s solution in the test particle limit $`l^{}0`$. This is indeed the case, since the functional dependence of (5.3) on the mass parameter $`l`$ and on the coordinate distance $`2d+2l`$ is the same as the functional dependence of (5.10) on the mass parameter $`m`$ and on the function $`f(r)`$ with $`f(0)=2m`$ introduced above. The extra constant $`8\pi `$ appearing in (5.3) is just due to Weyl’s adoption of the definition (3.1) of the energy tensor.

For Schwarzschild’s field, the definition of the norm of the force exerted on a test particle at rest obtained through the acceleration four-vector and the independent definition through the force that, in Bach’s two-body solution, $`𝐓_i^k`$ must exert to keep the masses at rest when $`l^{}0`$ lead to one and the same result. In particular, both definitions show that the norm of the force per unit mass grows without limit as the test particle is kept at rest in a position closer and closer to Schwarzschild’s two-surface.


text:
# Discovery of a 2 Kpc Binary Quasar Based on observations made with the NASA/ESA Hubble Space Telescope. STScI is operated by the Association of Universities for Research in Astronomy, Inc. under NASA contract NAS5-26555.

## Introduction

Binary QSOs occur at a rate of about one per thousand QSOs hewett98 ; kochanek99 . Typical angular separations are 3′′ to 10′′. True binaries, as opposed to gravitational lenses, may be recognized by different radio emission or different emission-line or BAL characteristics in their component spectra kochanek99 ; mortlock99 . Binary QSOs presumably represent galaxy encounters in which tidal interactions have led to an enhanced probability of nuclear activity djorgovski91 . Such events may offer important insights into the fueling of AGN and the timescales for the mergers of galaxies and their central black holes begelman80 .

In the course of a study of QSOs with broad absorption lines (BALs), we have discovered that LBQS 0103$``$2753 is a binary QSO with a separation of only 0$`^{\prime \prime }.`$3 junkkarinen01 . This corresponds to a physical separation of only 2 kpc. The closest previously known binaries have spacings of 15 kpc or more brotherton99 . Such a close spacing suggests an advanced merger, with the two supermassive black holes well within the nascent bulge of the merged galaxy.

## Observations

LBQS 0103$``$2753 is one of eight BALQSOs included in a study, by the authors, of the ultraviolet spectra of BALQSOs at moderate redshift with the Space Telescope Imaging Spectrograph (STIS) on the Hubble Space Telescope (HST). The object has an emission-line redshift $`z_e`$ = 0.848 and an apparent magnitude $`B_J`$ = 18.1, and its LBQS spectrum shows broad absorption in Mg II $`\lambda `$2798 morris91 . Figure 1 shows the STIS CCD acquisition image. The A/B flux ratio is 3.1, implying magnitudes $`B_J`$ = 18.2 and 19.4 for components A and B, respectively. The FWHMs of the images are consistent with point sources, and the separation is $`\mathrm{\Delta }\theta `$=0.295 $`\pm `$ 0.011 arcsec in position angle +30.1 $`\pm `$ 2.2 (A northeast of B).

A 52′′ by 0$`^{\prime \prime }.`$2 slit was used for the spectroscopic observations (Figure 2) with the STIS NUV–MAMA using the G230L grating. The QSO pair was, by luck, almost perfectly aligned with the STIS slit, itself aligned along the image +y axis. The resolution at 2400 Å is 3.3 Å FWHM.

We obtained an optical spectrum of LBQS 0103$``$2753 (sum of both components) in August 1998 using the CTIO Blanco 4m telescope. The spectrum junkkarinen01  shows a dramatic weakening of the Mg II Bal, which is unusual junkkarinen99 .

## LBQS 0103$``$2753: a Close Binary QSO

LBQS 0103$``$2753 A has strong BALs of C IV $`\lambda \lambda `$1548,1551, Si IV $`\lambda `$1400, N V $`\lambda `$1240, and O VI $`\lambda `$1034 that are absent in the spectrum of component B. In addition, the two components have very different emission-line properties. This effectively rules out the possibility that the object is a lensed QSO. Junkkarinen et al. junkkarinen01  argue that the likelihood also is small that LBQS 0103$``$2753 is a chance alignment of a wider binary of the 3′′ to 10′′ ($``$40 kpc) variety.

Could LBQS 0103$``$2753 be a chance superposition of two unrelated QSOs? The emission-line redshifts of the two components, though similar, differ by more than the 600 km s-1 difference typical of binary QSOs kochanek99 . The redshift of B is well determined at $`z_B`$ = 0.858, but the BALs and emission-line profiles of component A make the emission-line redshift quite uncertain. The C IV line gives $`z_A`$ = 0.834, which corresponds to a velocity difference from $`z_B`$ of 3900 km s-1. However, C IV emission lines are often blueshifted from the systemic redshift espey89 , especially in the case of weak, low contrast lines as in component A brotherton94 . How likely is a chance coincidence of a QSO as bright as the apparent magnitude of component B within this redshift range and within an angular separation of 0$`^{\prime \prime }.`$3? We take a surface density of 10 QSOs per square degree between B = 18.2 and 19.4, for QSOs with redshifts $`z<2.2`$ boyle88 . If we assume these are distributed roughly uniformly with redshift, then the odds of having a second QSO within 0$`^{\prime \prime }.`$3 of a given QSO, and with a redshift difference not more than $`\mathrm{\Delta }z=z_Bz_A=0.024`$, is $`10^{8.6}`$. If $``$500 QSOs have been observed in a way that would reveal such a binary (see below), then the odds of having one chance alignment resembling LBQS 0103$``$2753, among all these targets, is only $`10^{5.9}`$. This supports the conclusion that LBQS 0103$``$2753 is a true, physical binary.

## Discussion

The greatest number of opportunities to discover a pair like LBQS 0103$``$2753 appears to be offered by the HST snapshot survey for gravitationally lensed QSOs maoz93 . This involved 498 QSOs with $`z>1`$ and $`M_V<25.5`$ (H0=100, q0= 0.5). The snapshot survey could have detected a binary with the characteristics of LBQS 0103$``$2753 bahcall92 . However, it did not find any binary QSOs with separations less than 1$`^{\prime \prime }.`$0. From the one example of LBQS 0103$``$2753, we therefore estimate a rate of roughly 1/500 for separations $``$0$`^{\prime \prime }.`$3. This in turn suggests that there are $``$10 unrecognized binaries in the 0$`^{\prime \prime }.`$3 range among the $``$$`10^4`$ known QSOs.

Junkkarinen et al. junkkarinen01  suggest that LBQS 0103$``$2753 represents an advanced stage of a galactic merger. The cores of the two galaxies are merging, and the black holes are settling into an orbit of radius similar to the observed spacing of 2 kpc. The wider binaries observed, with physical spacing of $``$20 to 100 kpc, likely represent mergers at an earlier stage. Simulations of colliding disk galaxies barnes96  indicate that gas accumulates in the nucleus of each galaxy as the two orbit away from each other after the first close encounter. The duration of this first large orbital loop is $``$$`10^{8.5}`$ yr. Dynamical friction causes rapid decay of subsequent loops, and the central regions of the galaxies merge quickly. The final merger involves a massive concentration of gas in the nucleus capable of fueling powerful starbursts and AGN activity. Junkkarinen et al. junkkarinen01  estimate the masses of the black holes and the properties of the host galaxies from the QSO’s luminosities and the relationship between black hole mass and bulge properties of the host galaxy gebhardt00 . This leads to an estimated lifetime of the binary black hole orbit, at the observed 2 kpc spacing, of only $``$$`10^7`$ years. This in turn suggests that the probability of a merger being active as a binary QSO is larger during the 2 kpc stage than during the 40 kpc stage.

Ultraluminous infrared galaxies (ULIGS, $`L_{ir}>10^{11}\mathrm{L}_{}`$) typically involve galactic mergers sanders96 ; genzel00 . Interestingly, the mean nuclear spacing of $``$2 kpc is similar to that of LBQS 0103$``$2753. The brighter ULIGs are believed to be powered predominantly by AGN. LBQS 0103$``$2753 is distinguished from typical ULIGs by the lack of heavy extinction, as well as an exceptionally high luminosity. Infrared observations of LBQS 0103$``$2753 would be valuable to determine whether massive amounts of dust are still present in the vicinity of the QSOs.

## Other Unresolved Binary QSOs?

We have estimated that binaries as close as LBQS 0103$``$2753 occur with a frequency of $``$$`10^3`$. Given this low incidence, searches for 0$`^{\prime \prime }.`$3 binaries would benefit from any criterion to narrow the list of candidates. Until our HST observations, LBQS 0103$``$2753 was not, to our knowledge, suspected of being a binary QSO. The great diversity of QSO spectra makes it difficult to specify spectroscopic criteria with which to identify candidate binaries. Objects with double peaked narrow line emission (\[O III\] $`\lambda `$5007 or \[O II\] $`\lambda `$3727) might include some candidates. Composite broad emission-line profiles of an unusual character might also be an indicator, e.g., the QSO B340 shields81 . Ideally, one could identify two properties of QSOs that almost never occur together. The rare exceptions would then be candidates for unresolved binaries. One possibility might be BALQSOs with strong, unabsorbed soft X-ray fluxes; BALQSOs as a class show weak soft X-ray fluxes, relative to the optical continuum, evidently because of absorption brandt00 .

Support for this work was provided by NASA through grants GO-07359, GO-07359.02 from the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy under NASA contract NAS5-26555.


text:
# Yield conditions for deformation of amorphous polymer glasses

## I Introduction

The ability to predict the conditions under which a material will yield is of great fundamental interest and technological importance . Over the past three centuries, a number of yield criteria have been formulated that predict whether a combination of stresses on a solid will produce irreversible deformation. In this paper, we use molecular dynamics simulations to test the applicability of these criteria to amorphous polymer glasses under multiaxial loading.

The yield criterion that is most commonly used for polymer glasses is the pressure-modified von Mises (pmvM) criterion. The original von Mises criterion  was based on the assumption that yield occurs in the material when the elastic free energy associated with the shear deformation $`F_{\mathrm{shear}}`$ reaches a critical value. For small deformations of an isotropic material, $`F_{\mathrm{shear}}`$ is proportional to the square of the octahedral or deviatoric stress

$`\tau _{\mathrm{oct}}`$ $`=`$ $`{\displaystyle \frac{1}{3}}\left((\sigma _1\sigma _2)^2+(\sigma _2\sigma _3)^2+(\sigma _3\sigma _1)^2\right)^{1/2}`$ (1)
$`=`$ $`{\displaystyle \frac{1}{\sqrt{3}}}\left((\sigma _1+p)^2+(\sigma _2+p)^2+(\sigma _3+p)^2\right)^{1/2},`$ (2)
where the $`\sigma _i`$ denote the three principal stress components and $`p=(\sigma _1+\sigma _2+\sigma _3)/3`$ is the hydrostatic pressure. If one ignores anharmonic effects, the condition of yield at constant $`F_{\mathrm{shear}}`$ can be reformulated as yield at a constant threshold value of $`\tau _{\mathrm{oct}}`$, i.e.

$$\tau _{\mathrm{oct}}^y=\tau _0.$$
(3)
For polymers it is often observed  that tensile pressure promotes yielding and compressive pressure delays yielding, which is not accounted for in Eq. (3). The pressure modified von Mises criterion  includes a linear pressure dependence in the value of the octahedral shear stress at yield,

$$\tau _{oct}^y=\tau _0+\alpha p.$$
(4)
This pressure modification is motivated by an analogy to friction, where the shear stress is linearly related to normal pressure, rather than to an energy argument like that used to motivate Eq. (3). The coefficient $`\alpha `$ then plays the role of an internal friction coefficient. Eq. (4) is also employed to describe the shear yield stress in granular materials .

The pressure-modified Tresca criterion (pmT) is also often quoted in the context of polymer yielding. Here the relevant quantity is assumed to be the maximum shear stress

$$\tau _{max}=\frac{1}{2}|\sigma _i\sigma _j|_{\mathrm{max}},$$
(5)
and yield is assumed to occur at

$$\tau _{max}^y=\frac{3}{\sqrt{2}}(\tau _0+\alpha p).$$
(6)
The prefactor in Eq. (6) is chosen so that, for the same $`\tau _0`$ and $`\alpha `$, the pmT and pmvM criteria coincide when any two of the three principal stress components are identical. In all other cases, the pmT criterion gives a lower yield stress.

Several experimental studies are available that address the macroscopic yield behavior of polymers. In these experiments, the material is typically strained at a constant strain rate using convenient geometries. The most commonly studied stress states are uniaxial tension or compression, pure shear, and plane strain compression. Several different definitions of the yield point have been employed to determine the yield stress. Most authors  take the maximum of the stress-strain curve as the yield stress. The offset-stress  is also used, particularly when the stress-strain curve exhibits no clear maximum. It is given by the intersection of the stress-strain curve with a straight line that has the same initial slope as the stress-strain curve but is offset on the strain-axis by a specified strain, e.g. 0.2% (see Figure 2). The offset stress is motivated by the idea that if the load was removed, the sample would relax elastically along the straight line to an unrecoverable strain that is equal to the offset stress. However, the relaxation is generally more complicated. The authors of Ref.  argue that the true yield point ought to be determined from the residual strain measured after unloading. They define the yield stress as the smallest stress value that gives a nonzero residual strain.

Raghava et al.  collected yield data for polyvinylchloride (PVC), polystyrene (PS), polymethylmethacrylate (PMMA), and polycarbonate (PC). Despite the fact that different definitions of yield were used, all data fit the pmvM criterion with the same value of $`\alpha 0.18`$. More recently, Quinson et al.  concluded that PMMA is always well described by the pmvM criterion, but that PS follows the pmT criterion at low temperatures and PC always follows the pmT criterion. They associated the validity of the pmT criterion with the occurrence of shear bands. However, Bubeck et al.  measured a larger number of yield points for PC and found that they fit the pmvM criterion. This discrepancy may be due to the use of different yield point definitions in the two studies. The small number of uni- and biaxial stress states considered in experimental studies makes it hard to distinguish the two criteria. No experimental tests of yield criteria appear to have considered triaxial stress states.

On the simulation side, both Monte Carlo  and Molecular Dynamics simulations  have been presented for uniaxial deformation of polymer glasses. Coarse-grained stochastic dynamics of shear flow of local volumes has also been considered . These models were shown to qualitatively reproduce experimental stress-strain curves and their dependence on temperature and strain rate. However, we are unaware of any studies that address multiaxial stress states and relate them to yield criteria.

This paper is organized as follows. In Section II we discuss the details of our model interaction potential for polymer glasses and our method for imposing and measuring stress and strain. Section III begins with a comparison of yield stresses calculated from different definitions of the yield point. We then determine both the maximum stress and the offset stress in multiaxial stress states and compare the results to the pmvM and pmT criteria. In particular, we address the nature of the pressure dependence of the yield stress and investigate the validity of Eqs. (4) and (6) in different physical limits. We conclude with a discussion in Section IV.

## II Polymer Model and Simulations

Our model of a polymer glass builds upon extensive simulations of polymer melt dynamics . The solid consists of linear polymers each containing N beads. Pairs of beads of mass $`m`$, separated by a distance $`r`$, interact through a truncated Lennard-Jones (LJ) potential of the form

$`V_{\mathrm{LJ}}(r)`$ $`=`$ $`4u_0\left[(d/r)^{12}(d/r)^6\right]\mathrm{for}r<r_c`$ (7)
$`=`$ $`0\mathrm{for}r>r_c,`$ (8)
where $`u_0`$ and $`d`$ are characteristic energy and length scales. Adjacent beads along the chain are coupled by the FENE potential

$$V_{\mathrm{FENE}}(r)=\frac{1}{2}kR_0^2\mathrm{ln}[1(r/R_0)^2]\mathrm{for}r<R_0,$$
(9)
where $`R_0=1.5d`$ and $`k=30u_0/d^2`$ are canonical choices that yield realistic melt dynamics . Mappings of the potential to typical hydrocarbons  give values of $`u_0`$ between 25 and 45 meV and $`d`$ between 0.5 and 1.3 nm.

The above potentials produce very flexible polymer chains, since no third-, or fourth-body potentials are present. Melt studies of the bead-spring model have recently been extended to include the effect of polymer rigidity . Following these authors, we consider a bond-bending potential for each chain,

$$V_B=\underset{i=2}{\overset{N1}{}}b\left(1\frac{(\stackrel{}{r}_{i1}\stackrel{}{r}_i)(\stackrel{}{r}_i\stackrel{}{r}_{i+1})}{|(\stackrel{}{r}_{i1}\stackrel{}{r}_i)||(\stackrel{}{r}_i\stackrel{}{r}_{i+1})|}\right),$$
(10)
where $`\stackrel{}{r}_i`$ denotes the position of the $`i`$th bead along the chain, and $`b`$ characterizes the stiffness.

The equations of motion are integrated using the velocity-Verlet algorithm with a timestep of $`dt=0.0075\tau _{\mathrm{LJ}}`$, where $`\tau _{\mathrm{LJ}}=\sqrt{md^2/u_0}`$ is the characteristic time given by the LJ energy and length scales. Periodic boundary conditions are employed in all directions to eliminate edge effects. We consider two system sizes of 32768 beads and 262144 beads at two temperatures of $`T_\mathrm{h}=0.3u_0/k_B`$ and $`T_\mathrm{l}=0.01u_0/k_B`$. $`T_\mathrm{h}`$ is very close to the glass transition temperature $`T_g0.35u_0/k_B`$ for this model , and $`T_\mathrm{l}`$ represents an effectively athermal system. The temperature is controlled with a Nosé-Hoover thermostat (thermostat rate $`2\tau _{\mathrm{LJ}}^1`$) .

To study the yield behavior, we impose tensile or compressive strains $`ϵ_i`$ on one or more axes of the initially cubically symmetric solid at constant strain rates of $`dϵ_i/dt=10^4\tau _{\mathrm{LJ}}^1`$ or less. Figure 1 illustrates some of the important limiting stress states that are discussed below. For uni- and biaxial studies of yielding, the stresses $`\sigma _i`$ in the remaining two or one directions are maintained at zero by a Nosé-Hoover barostat (barostat rate $`0.1\tau _{\mathrm{LJ}}^1`$) . Note that since $`\tau _{\mathrm{LJ}}3\mathrm{ps}`$, the strain rates employed are 8-9 orders of magnitude higher than typical experimental strain rates. Nevertheless by comparing to typical sound velocities we can ensure that our strain rates are slow enough that stresses can equilibrate across the system and thus loading proceeds nearly quasistatically. A detailed study of the rate dependence of yielding in polymers will be presented elsewhere.

All stresses in this paper are true stresses, i. e. $`\sigma =F/A`$, where A is the instantaneous cross-sectional area. Likewise, we use true or logarithmic strains $`ϵ=_{l_0}^l\frac{dl}{l}=\mathrm{ln}(l/l_0)`$. In all cases, stresses are averaged over the entire simulation cell.

Our model lets us address a variety of different physical situations. The influence of adhesive interactions on yielding can be examined by varying the LJ potential cutoff distance from $`r_c=2^{1/6}d`$, which gives a purely repulsive interaction, to $`r_c=1.5d`$ or $`r_c=2.2d`$, which include progressively longer ranges of the attractive tail of the LJ potential. As a byproduct, the density of the solid at zero pressure changes with $`r_c`$.

Polymer dynamics in the melt is greatly influenced by chain length, particularly when entanglements are present. To study the effect of chain length on yielding, we consider an entangled case $`N=2564\times N_e`$ and an unentangled case $`N=161/4\times N_e`$, where $`N_e60`$ is the entanglement length of the flexible bead-spring model . The bond-bending potential $`V_B`$ is also varied from the flexible limit $`(b=0u_0)`$ to a semiflexible case $`(b=1.5u_0)`$.

## III Results

### A Onset of yielding and yield stress definitions

We begin by considering a uniaxial tension simulation, in which the polymer glass is expanded in one direction, while zero stress is maintained in the perpendicular plane. Figure 2 shows the resulting stress-strain curve. It exhibits the typical features of a polymer glass: linear response is followed by a nonlinear region that bends over into a maximum. Note that the maximum is reached at at strain of about 6%, which is in very good agreement with experimental stress strain curves, see e. g. . Once past that maximum, the stress drops slightly and the material begins to flow, but these large strains are not shown.

Fig. 2 also illustrates how to obtain the maximum and offset yield stresses as described in the introduction. Both quantities are easy to identify for uniaxial stress. To make contact with the approach of ref. , we have also determined the amount of residual strain after unloading. Squares show the residual strain $`ϵ_r`$ as a function of the maximum strain before unloading. Results for $`ϵ_r>0.2\%`$ are comparable to the residual strains given in ref. . These authors identified the yield point with the strain where a linear extrapolation of $`ϵ_r`$ vanishes. We have extended our studies to much smaller residual strains and find no evidence of a threshold strain below which the residual strain vanishes. Studies of other glassy systems also suggest that at $`T=0`$ a finite unrecoverable strain should be present for arbitrarily small initial strains, but the theoretical situation at finite $`T`$ is more complicated .

Note that in order to obtain 0.2% residual strain, the initial extension has to be about 4%. This is about twice as large as the yield strain from the 0.2% offset criterion. The offset criterion assumes elastic recovery along the line determined by the elastic moduli of the unperturbed solid. Examination of the recovery curves shows that they are non-linear. This confirms that much of the nonlinear response under loading to the triangle in Fig. 2 is due to recoverable, but anharmonic deformations.

The above discussion raises questions about both the applicability of the unrecoverable strain definition of the yield point and the motivation for the offset stress definition. However, since the offset stress is widely used in engineering applications, we consider both it and the maximum stress definition in the following sections.

### B Evaluating the yield stress in multiaxial stress states

Figure 3 shows the principal stress components $`\sigma _i`$ as well as the octahedral shear stress $`\tau _{\mathrm{oct}}`$ for (a) biaxial and (b) triaxial loading. In multiaxial stress states one needs to plot the stress(es) against a scalar effective strain $`ϵ_{\mathrm{eff}}`$ constructed from the three principal components $`ϵ_i`$ of the strain tensor. This choice is not unique, and influences the value obtained for the offset stress. A convenient choice that we employ in this paper is

$$ϵ_{\mathrm{eff}}=\frac{1}{\sqrt{2}(1+\nu )}\left((ϵ_1ϵ_2)^2+(ϵ_2ϵ_3)^2+(ϵ_3ϵ_1)^2\right)^{1/2},$$
(11)
where $`\nu `$ is Poisson’s ratio. This expression is proportional to the octahedral strain and reduces to $`ϵ_1`$ under uniaxial loading. It also reduces to the effective strain defined in Ref.  for biaxial strains, and allows us to treat all strain states on the same footing.

Fig. 3(a) illustrates the maximum and offset definitions of the yield point for biaxial stresses. The maximum of the stress-strain curves is straightforward to evaluate (solid circles), and both nonzero stress components peak at the same strain. By contrast, the offset definition gives yield at slightly different strains (solid triangles). This is troubling, since a yield point should refer to a unique instance in time or strain. Moreover, the offset stress depends on arbitrary factors in the definition of the effective strain and in the amount of offset at the yield point.

We also evaluated the residual strain for different biaxial loading conditions and added them to Fig. 2 (diamonds). Interestingly, these residual strains fall onto the same curve as the results from uniaxial extension when plotted against $`ϵ_{\mathrm{eff}}`$. As above, there is no indication of a finite threshold below which the residual strain vanishes.

Fig. 3(b) shows that determining the yield point is even more complicated under triaxial loading. For this case, only the tensile stress component exhibits a clear maximum. The compressive components decrease monotonically over the range shown. Moreover, the slope of these curves increases in magnitude with strain so that they do not intersect the line for the offset criterion.

In order to make progress for general multiaxial stress states, we thus decided to apply both the maximum and offset stress definitions not to the three stress components individually, but to the octahedral shear stress $`\tau _{\mathrm{oct}}`$. This is a natural choice given that $`\tau _{\mathrm{oct}}`$ is the quantity that enters the pmvM criterion. The method is illustrated in Fig. 3 and again in Fig. 4, where $`\tau _{\mathrm{oct}}`$ is plotted against the effective strain in a variety of uni-, bi-, and triaxial stress states. For the biaxial states considered in experiments the yield strains obtained from $`\sigma _1`$ and $`\sigma _2`$ separately are nearly the same as that determined from $`\tau _{\mathrm{oct}}`$ . Thus the value of $`\tau _{\mathrm{oct}}^y`$ is the same as that constructed from the separate yield components.

In the initial elastic response, stress and strain tensors are linearly related by a combination of the elastic moduli $`c_{ij}`$ of the solid. The moduli are defined by $`c_{ij}ϵ_i=\sigma _j`$, from which we obtain

$$\tau _{\mathrm{oct}}=\frac{\sqrt{2}}{3}\frac{(c_{11}+2c_{12})(c_{11}c_{12})}{c_{11}+c_{12}}ϵ_{\mathrm{eff}}$$
(12)
by straightforward insertion. Thus a plot of $`\tau _{\mathrm{oct}}`$ versus $`ϵ_{\mathrm{eff}}`$ should collapse all curves onto a stress-strain curve with common initial slope. Fig. 4 shows that this condition is satisfied for two different temperatures and system sizes. All curves start out with the same slope, but they split apart rapidly at higher strains. This reflects the influence of pressure on yielding. We will show later that this pressure dependence is well described by Eq. (4) for both yield point definitions. As in experiments, the yield stresses decrease with increasing temperature.

The larger systems in Fig. 4(b) exhibit much smoother curves, since many more independent yield events contribute to the average stress response. However, since the values of yield stress and strain do not change significantly with size, we use systems with 32768 beads in most cases. This speeds up the computations and allows a larger parameter space to be explored. Note that each curve represents the stress response for one particular initial configuration of polymers in the glassy state. We have observed variations on the order of 5% in the magnitude of $`\tau _y`$ with different 32768 bead configurations, but the general features of yielding remained unaltered.

### C Biaxial yielding

Experimental tests of yield criteria have generally considered uniaxial or biaxial loading conditions. In the biaxial case, the pmvM criterion predicts that the values of $`\sigma _1`$ and $`\sigma _2`$ at yield should lie on the surface of an ellipse in the $`\sigma _1\sigma _2`$ \- plane. The equation for this ellipse can be obtained from Eq. (4) by letting $`\sigma _3=0`$:

$`(\sigma _1\sigma _2)^2`$ $`+`$ $`{\displaystyle \frac{12\alpha }{3}}\left(\sigma _1+\sigma _2+{\displaystyle \frac{3\alpha \tau _0}{12\alpha }}\right)^2`$ (13)
$`=`$ $`6\tau _0^2\left(1+{\displaystyle \frac{\alpha ^2}{2(12\alpha )}}\right)`$ (14)
A nonzero value of $`\alpha `$ breaks the tensile/compressive symmetry and shifts the ellipse towards the lower left quadrant (where the stress is compressive). The amount of the shift increases with $`\alpha `$. The pmT criterion predicts a yield surface bounded by straight lines. For the same $`\tau _0`$ and $`\alpha `$, it coincides with the pmvM criterion whenever two of the stresses are equal.

In Fig. 5, we perform an analysis analogous to the experimental studies, where we only include biaxial data from Fig. 4. We employ reflection symmetry about the line $`\sigma _1=\sigma _2`$, since the solid is isotropic. We have tested this isotropy in selected cases and find variations on the order of the symbol sizes. The offset stress is generally lower than the maximum stress and becomes very difficult to evaluate at $`T_\mathrm{h}`$ due to the small magnitude of the yield stress and the large thermal noise. The yield stresses are larger in the lower left quadrant, indicating that yield is pressure-dependent. Also shown are the yield surfaces predicted by the two yield criteria. As can be seen, the data from both definitions of the yield stress are better described by the pmvM criterion (Eq. (13)) than the pmT criterion. The values of $`\tau _0`$ and $`\alpha `$ can be found in Table I (see also the next section). In the following discussion we focus on the pmvM criterion, which provides a better fit for all cases studied.

### D General stress states

For general stress states it is simplest to test Eq. (4) directly by plotting $`\tau _{oct}^y`$ versus pressure. This plot lets us include triaxial stress states, which could not be discussed in Fig. 5. In Fig. 6(a) we show the maximum shear yield stresses from all stress states at two temperatures. In general one would expect Eq. (4) to hold as long as the mode of failure is shear. The linear law should break down when cavitation occurs in the polymer. Dashed lines in Fig. 6(a) indicate the threshold for cavitation, which only occurs in our model when all three stress components are tensile. For isotropic tensile loading $`\tau _{\mathrm{oct}}^y`$ is rigorously zero and can not be used to determine a maximum or offset stress. The endpoint at $`\tau _{\mathrm{oct}}^y=0`$ in Fig. 6(a) was determined from the pressure where all three stress components reach a simultaneous maximum. The offset stress is not well-defined in this limit because $`ϵ_{\mathrm{eff}}`$ also vanishes.

When yield occurs through shear, the yield stresses shown in Fig. 6(a) lie on a straight line as predicted by Eq. (4). To test this linear dependence over a wider range, we have also performed simulations in which the simulation cell was first compressed isotropically to a higher pressure. The same range of strains was then imposed again, and the resulting shear stresses were added to Fig. 6(a). This procedure led to all the points for $`p>1.5u_0/d^3`$, which lie on the same straight line as data from the uncompressed starting state. Other simulations show that this linearity extends to even greater pressures of up to $`20u_0/d^3`$.

Fig. 6(b) shows the offset yield stresses for two temperatures. While, the data from the compressed and uncompressed starting states each fall on a straight line, it is no longer possible to make a common fit through both data sets.

Moreover, the values of $`\alpha `$ tend to be smaller for the compressed state than the uncompressed state. From Fig. 4 one sees that the value of $`\alpha `$ from the offset criterion depends on the rate at which stress increases with pressure at fixed strain, and the slope of the stress-strain curve near the intersection. Both factors change with temperature and the choice of offset at yield. For this reason, it is not surprising that values of $`\alpha `$ from the offset criterion show larger variations than those from determined from the maximum stress.

### E Effect of adhesive interactions

Intuitively one would expect that increasing adhesive interactions between polymers would lead to a higher yield stress. In our model this can be achieved by increasing $`r_c`$, which controls how much of the attractive tail in the LJ potential is included. We have verified that increasing $`r_c`$ to $`2.2d`$ produces higher yield stresses and that the yield points are consistent with the pmvM criterion. Biaxial data lie on an ellipse rather than the straight line segments predicted by the pmT criterion (Fig. 5). Values of $`\tau _{\mathrm{oct}}^y`$ from general stress states fall onto a straight line when plotted against pressure (see Fig. 7 below) as long as failure occurs through shear rather than cavitation. Fit values of $`\tau _0`$ and $`\alpha `$ are presented in Table I. The value of $`\alpha `$ is the same as for smaller $`r_c`$ within our errorbars. The value of $`\tau _0`$ increases, leading to a higher yield stress at all pressures. Increasing $`r_c`$ also suppresses cavitation. The magnitude of the tensile pressure needed to produce cavitation under hydrostatic loading increased by 2 $`u_0/d^3`$ at both temperatures.

The opposite limit that we can consider is the purely repulsive potential obtained when $`r_c=2^{1/6}d`$. Such a solid does not provide any resistance to tensile stresses at $`p=0`$, but the same range of strains considered above can be applied at higher offset pressures as done in Fig. 6. Once again, the results are in good agreement with the pmvM criterion and values of $`\tau _0`$ and $`\alpha `$ are quoted in Table I. The value of $`\tau _0`$ is greatly reduced from those for larger $`r_c`$, but $`\alpha `$ remains unchanged within our errorbars.

To illustrate that $`\alpha `$ is constant, we summarize data for the maximum shear yield stress as a function of pressure for all three different ranges of the potential in Fig. 7. For each case, the value of $`\tau _0`$ is subtracted, and results for $`T_\mathrm{l}`$ are displaced vertically by 0.5 $`u_0/d^3`$ in order to avoid overlap with the high temperature data. For each temperature, all of the data points collapse onto a common straight line whose slope is consistent with the independently determined values of $`\alpha `$. Thus while $`\tau _0`$ decreases rapidly as adhesion is reduced, $`\alpha `$ remains unchanged. Similar results have been obtained in recent studies  of static friction as summarized in Sec. IV.

### F Semiflexible and short polymers

In the previous section we showed that the interaction range has a large effect on $`\tau _0`$, but does not significantly alter $`\alpha `$. Other features of the potential have little effect on either quantity.

We first consider semiflexible polymers with a value of $`b=1.5u_0`$ and a cutoff $`r_c=1.5d`$ in Eq. (10). This makes the polymer conformation more rigid, and one would therefore expect increased resistance to deformation. Fig. 8 (a) shows that the pmvM criterion also describes yield of this semiflexible polymer. Values of $`\tau _0`$ and $`\alpha `$ from linear fits in Fig. 8(b) tend to be slightly higher than the values for flexible chains (Table I), but the changes are comparable to statistical uncertainties.

Finally, we have considered shorter chains of length $`N=16`$ to contrast the behavior of unentangled and entangled ($`N=256`$) chains. The long-range topological properties that are crucial for the dynamics of polymer melts turn out to be irrelevant for the small strains required to initiate yield . Values for $`\tau _0`$ and $`\alpha `$ do not deviate substantially from the results for $`N=256`$, and we merely quote them in Table I.

## IV Summary and Discussion

We have examined the yield stress of amorphous glassy polymers under multiaxial loading conditions using molecular dynamics simulations. Measurements of the residual strain after unloading indicate that imposing any finite strain produces some permanent plastic deformation. Thus no threshold for the onset of plastic yield could be identified . Two other common definitions of the yield point, the maximum and offset stress, could not be applied separately to the three principal stresses. Instead they were applied to the octahedral shear stress $`\tau _{\mathrm{oct}}`$ for a wide range of loading conditions and model parameters.

In all cases studied, and for both yield definitions, the pressure-modified von Mises criterion provides an adequate description of the shear yield stress. Traditional plots of biaxial yield points are well fit by ellipses (Eq. (13)) and multi-axial results for $`\tau _{\mathrm{oct}}^y`$ vary linearly with pressure. The pressure-modified Tresca criterion always shows worse agreement. Although the difference may be small from an engineering perspective ($`<21`$%), it has implications about the nature of the molecular mechanisms that lead to yield.

More experimental studies seem to be consistent with the pmvM criterion than the pmT criterion, although the number of stress states that has been accessed is relatively small and limited to biaxial cases. One study  found that the pmT criterion worked better for polymers that formed shear bands. Shear banding can be influenced by boundary conditions and the method of imposing shear. In particular, our periodic boundary conditions inhibit shear banding and this may be why the pmvM criterion always provided a better fit to the yield stress. It is also possible that the failure criterion is dependent on the specific form of the atomic interactions, and that the simple potentials considered here do not lead to pmT behavior. These will be fruitful subjects for future research.

The dependence of $`\tau _0`$ and $`\alpha `$ on potential parameters and temperature was explored. The value of $`\alpha `$ is nearly independent of potential parameters, but seems to increase slightly with increasing temperature. The value from the offset stress is larger and more variable than the value from the maximum stress. The value of $`\tau _0`$ is also relatively insensitive to the chain length $`N`$ and degree of rigidity, indicating that yield is dominated by local structure. However, $`\tau _0`$ increases rapidly with increases in the attractive interactions between molecules that determine the cohesive energy. The value of $`\tau _0`$ also decreases with increasing temperature. Temperature and rate dependence will be discussed in subsequent work.

Our calculated values of the dimensionless parameter $`\alpha `$ compare well with typical experimental values. Quinson et al.  report values for $`\alpha `$ between 0.14–0.25 for PMMA, 0.03–0.12 for PC and 0.18–0.39 for PS. As in our simulations, there was a tendency for the value to increase with temperature. Bubeck et al.  found values between 0.04–0.07 for PC. Rhagava et al. fit all data for the above polymers and PVC to $`\alpha =0.18`$, and best fit values for individual polymers ranged from 0.13–0.20. They used the offset stress to determine $`\alpha `$ and our numbers for this quantity are in the same range: $`\alpha =`$ 0.11–0.16. Comparing values of $`\tau _0`$ is more complicated because of uncertainty in mapping our potential parameters to specific polymers (see Section II). Using values of $`u_0`$ and $`d`$ from Ref.  our values of $`\tau _0`$ correspond to 1 to 50 MPa. This coincides well with the experimental range  of 5–100 MPa, but quantitative comparisons for specific polymers are not possible without more detailed models of atomic interactions.

It is interesting to note a connection between the results reported here and recent studies of the molecular origins of static friction . Macroscopic measurements of the force needed to initiate sliding can be understood as arising from a local yield stress for interfacial shear that rises linearly with normal pressure exactly as in the pmvM criterion (Eq. 4). Moreover, the results presented here parallel results from simulations of the static friction due to thin layers of short chain molecules that are present on any surface exposed to air . These authors find $`\tau _0`$ represents an increase in the effective normal pressure due to adhesive interactions. As in our study, $`\tau _0`$ increases with the range of interactions, $`r_c`$, and the value of $`\alpha `$ is insensitive to many details of the interactions. A simple geometrical model for $`\alpha `$ was developed based on the idea that surfaces must lift up over each other to allow interfacial sliding. It will be interesting to determine whether a similar geometric model can be developed for yield of bulk polymers.

###### Acknowledgements.

Financial support from the Semiconductor Research Corporation (SRC) and the NSF through grant No. DMR-0083286 is gratefully acknowledged. We also thank the Intel Corp. for a donation of workstations. The simulations were performed with LAMMPS , a classical molecular dynamics package developed by Sandia National Laboratories.