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# Pomeron fan diagrams with an infrared cutoff and running coupling

## 1 Introduction

In the high-colour perturbative QCD interaction of a probe with the nucleus at low $`x`$ is described by a non-linear BFKL evolution equation, which sums pomeron fan diagrams . There has been considerable activity to study the resulting nuclear structure functions and gluon distributions . However one has to remember that the BFKL dynamics put at the basis of this equation is only an approximation, whose validity is restricted to not too small values of transverse momenta, where the mere notion of gluons becomes meaningless. Also the BFKL dynamics does not take into account the running of the strong coupling constant. In view of these limitations inherent in the perturbative approach to low $`x`$ dynamics we consider it fruitless to study properties of the non-linear evolution equation as it stands at very low momenta (or large spatial distances). In particular its generalization to include pomeron dimensions much greater than those of the target nucleus and derive consequences as to the behaviour of the resulting amplitudes in the limit $`x0`$  are certainly interesting from the mathematical point of view but have little physical relevance in our opinion. Rather one has to study the dependence of the equation and its solutions on the infrared region and running of the coupling. Should such dependence be very strong, the results obtained in the current approach, where the coupling is fixed and no infrared cutoff is introduced, would have little physical sense.

The first numerical solutions of the non-linear evolution equation have shown that the resulting gluon density is concentrated at quite high values of momenta, around the so-called saturation momentum $`Q_s(Y)`$ which grows exponentially with the rapidity $`Y=\mathrm{log}(1/x)`$. This gives some hope that the non-linear equation, unlike the linear one, is not sensitive to the infrared region at all and in this way retains a full physical meaning in the realistic world with confinement. However this point has not been fully proven, due to the fact that the equation itself does not involve the gluon density itself but some integral of it, which is not at all negligible in the infrared region and, in fact, grows logarithmically towards small momenta. In this paper we intend to study the infrared dependence of the non-linear evolution equation by direct numerical calculations. Our results confirm that the solutions at small enough $`x`$ indeed depend on the infrared region only weakly.

Another point which we study is inclusion of the running coupling. Clearly this cannot be done in any rigorous way. We employ a simple intuitive model for the running of the coupling, taking it dependent on the smallest momentum in a given 3-gluon vertex. Our calculations show that with the running coupling the solutions do not change qualitatively, but the quantitative change is quite noticeable. In particular the slope of the dependence of the saturation momentum on $`Y`$ drops by a factor 2$`÷`$3, so that its values go down by 4 orders of magnitude at largest $`Y`$ studied. The resulting structure functions also drop by an order of magnitude. We consider these results quite promising, since the values of $`Q_s`$ obtained from the original non-linear equation, without infrared cutoff nor running of the coupling, are very large and grow unreasonably fast with $`Y`$.

## 2 The non-linear evolution equation with an infrared cutoff and running coupling

The non-linear evolution equation derived in  for an extended target reads

$$\left(\frac{}{y}+H\right)\varphi (y,k)=\varphi ^2(y,k).$$
(1)
Here $`y=(\alpha _sN_c/\pi )Y`$, $`H`$ is the BFKL Hamiltonian and $`\varphi (y,k)`$ is a Fourier transform of $`\mathrm{\Phi }(Y,r)/(2\pi r^2)`$ where $`\mathrm{\Phi }`$ has a meaning of the cross-section for the scattering of a colour dipole on a target at a given impact parameter $`b`$. In fact both $`\varphi `$ and $`\mathrm{\Phi }`$ also depend on $`b`$ through the initial condition at $`y=0`$. Eq. (1) is infrared stable, that is, preserves its meaning when $`k`$ varies over the whole positive axis. Of course in numerical calculations one has to limit these values at both small and large $`k`$. Typically in our calculations  we chose $`k_{min}1.E15`$ GeV/c and $`k_{max}1.E+40`$ GeV/c. With these values the solution does not change when the interval of $`k`$ is taken still larger. Obviously these cutoffs served to a purely calculational purpose and the obtained solutions in fact correspond to the completely uncut equation.

The physical infrared cutoff has to be of the order $`\mathrm{\Lambda }_{QCD}0.3`$ GeV/c. We may introduce it into the equation in two different ways. One is simply to cut the allowed values of $`k`$ to $`k>k_{min}`$ and choose $`k_{min}`$ to be around $`\mathrm{\Lambda }_{QCD}`$ (a ”hard cutoff’” choice). With such a cutoff the momenta of the intermediate real gluons are not cut and may be arbitrary small. To also cut these latter, one may introduce an effective gluon mass of the same order in all gluon propagators and leave the overall cutoffs on momenta the same as in the original equation (a ”soft cutoff choice”). As we shall see, our numerical calculations show that the resulting solutions are rather similar for both choices.

Passing to the running coupling, we recall that this is an unsolved problem even for the linear BFKL equation. To see the qualitative features of the solution, all one can do is to introduce the running coupling in a purely intuitive way, based on scale arguments. The 3-gluon BFKL vertex inside the BFKL Hamiltonian depends on the three gluon momenta $`k_1,k_2,k_3`$, two of the virtual gluons and the third of the emitted real gluon. We choose to introduce the running coupling for the vertex at a scale which is the smallest of the squares of these three momenta $`k_0^2=\mathrm{min}\{k_1^2,k_2^2,k_3^2\}`$. Using the soft cutoff we have further to define the coupling for values of momenta below $`\mathrm{\Lambda }_{QCD}`$. Our choice is to freeze the coupling below some scale, for which we take the same scale $`\mathrm{\Lambda }_{QCD}`$. In our numerical calulations we have taken the frozen value of the coupling constant $`\alpha _s^{(0)}=0.2`$.

## 3 Numerical results

### 3.1 Gluon distribution

We define the gluon distribution as in

$$\frac{dxG(x,k^2)}{d^2bdk^2}=\frac{N_c}{2\pi ^2\alpha _s}h(y,k),h(y,k)=k^2_k^2\varphi (y,k).$$
(2)
Our aim is to study the influence of the cutoff and running coupling on this distribution. For this aim the dependence on the impact parameter is irrelevant, so that we shall assume $`\varphi (y=0,k)`$ and consequently $`\varphi (y,k^2)`$ independent of $`b`$. Physically it corresponds to assuming a constant nuclear profile function (approximation of a ”cylidrical nucleus”). For the initial distribution, following , we chose the Golec-Biernat-Wuesthoff  form

$$\varphi (0,k)=\frac{1}{2}\mathrm{Ei}\left(\frac{k^2}{0.3657}\right)$$
(3)
where $`k^2`$ is in (GeV/c)2. In our calculations we compare four cases: no cutoff, no running coupling (case A), hard cutoff, no running coupling (case B), soft cutoff, no running coupling (case C) and finally soft cutoff, running coupling (case D). In all cases the gluon distribution turns out to have a sharp maximum at a certain ”saturation momentum” $`Q_s(y)`$, which grows with $`y`$. With a fixed coupling (cases A-C) to a good precision $`Q_s(y)\mathrm{exp}(\mathrm{\Delta }y)`$. The slope $`\mathrm{\Delta }`$ results practically independent of the introduced infrared cutoff and its value lies between 2.2 and 2.3. However with a running coupling $`Q_s(y)`$ grows with $`y`$ much slowlier and not as the exponential, the slope $`\mathrm{\Delta }`$ diminishing from 1.0 at $`y=5`$ to 0.63 at $`y=10`$. As a result, values of the saturation momentum with a running coupling are much lower than with a fixed one. In Fig. 1 we show the saturation momentum $`Q_s(y)`$ for the described four cases. With the running coupling the scaled rapidity $`y`$ has been defined as $`y=(\alpha _s^{(0)}N_c/\pi )Y`$, which implies that for comparison the fixed coupling has been taken equal to 0.2 for cases (A-C). The form of the gluon distribution is shown in Figs. 2 and 3 where $`h(y,k)`$ is plotted against the scaling variable $`z=k/Q_s(y)`$. In Fig. 2 the distributions are presented for a relatively small rapidity $`y=3`$, when the initial conditions are not completely forgotten yet. One then observes a small difference in the three curves for fixed coupling (A-C) especially noticeable at small values of $`z`$. The running coupling curve is considerably different: it is narrower and its peak is larger. This difference becomes still more pronounced at higher rapidities, which is illustrated in Fig. 3, where we show distributions for all four cases at $`y=6`$ and $`y=10`$ simultaneously. All fixed coupling curves practically coincide for both rapidities, showing a clear scaling behaviour, which has been discovered earlier for the original solution without cutoffs . So at these $`y`$ the influence of the physically relevant infrared cutoff is totally forgotten: the gluon density does not change and remains scale invariant in spite of the introduction of a scale of the order 0.3 GeV/c. This is exactly what was conjectured in  : at not too small $`y`$ the internal scale $`Q_s`$ generated by the non-linear dynamics is much larger than infrared cutoffs, be it 0.3 GeV/c or much smaller.

On other hand, with the running coupling, the form of the gluon distribution changes considerably. Peaks of the running coupling curves become nearly twice larger than for a fixed coupling and the curves themselve become much narrower. However the difference between the running coupling curves at $`y=6`$ and 10 is quite small,which indicates that even with a running coupling, to a good approximation, scaling in $`z`$ is still observed.

### 3.2 Structure function

To see more physically noticeable consequences of the cutoffs and running coupling we also calculated the structure function of Pb for the mentioned 4 cases. For the initial function (now depending on $`b`$) we have chosen the same eikonalized Golec-Biernat-Wuesthoff distribution which was used in our earlier calculations according to the original equation, so that we could read the results for case A directly from . Our results are presented in Figs. 4 and 5 for $`Q^2=100`$ and 10000 (GeV/c)2 respectively. The change due to the physical infrared cutoff is now more pronounced: the structure functions with such a cutoff are somewhat smaller than without cutoff, the difference growing with $`Q^2`$. At $`Q^2=10000`$ (GeV/c)2 introduction of a infrared cutoff lowers the structure function by $``$2 times at low $`x`$. Still the behaviour in $`x`$ remains practically unchanged. A more significant change occurs with a running coupling. The structure function then grows with $`1/x`$ considerably slowlier. Its values at $`Q^2=10000`$ (GeV/c)2 and small $`x`$ become $``$4 times smaller than without cutoffs and running coupling and this difference seems to be growing at still smaller $`x`$.

## 4 Conclusions

By direct numerical calculations we studied the gluon density and structure function of a large nucleus at small $`x`$ which follow from the non-linear evolution equation with a physically reasonable infrared cutoff and also with a running coupling. Our results show that the gluon density does not change qualitatively. In all cases it has a strong peak at a certain saturation momentum, $`Q_s(y)`$, which grows with $`\mathrm{log}(1/x)`$. The introduction of an infrared cutoff of the order 0.3 GeV/c by itself does not practically change the value of $`Q_s`$ nor the form of the gluon distribution around it. Running of the coupling, on the other hand, does change both: $`Q_s(y)`$ grows with $`\mathrm{log}(1/x)`$ much slowlier and not as an exponential, the gluon distribution becomes narrower and its height greater. Still in all cases scaling of the distribution in $`k/Q_s`$ is preserved.

The structure functions go down with the introduction of an infrared cutoff and especially with a running coupling. In the latter case the growth of the structure function with $`1/x`$ is found to be considerably slower.

Our results confirm that the non-linear evolution equation is more or less infrared stable, in contrast to the linear BFKL equation. Changes introduced by an infrared cutoff are of no qualitative nature and of minor quantitative influence. Running of the coupling produces a somewhat bigger change. It is important that this change is in the right direction. Fixed coupling solutions lead to a very fast growth of $`Q_s(y)`$ with $`y`$ and as a consequence to unreasonably large values for it. Introduction of the running coupling considerably improves the situation.

## 5 Acknowledgment

The author is most thankful to B.Vlahovic for his interest in this work and to NCCU, Durham, NC, USA for hospitality and financial support.

## 6 Figure captions

Fig. 1. The saturation momentum $`Q_s(y)`$ as a function of $`y=(\alpha _sN_c/\pi )\mathrm{ln}(1/x)`$. Curves from top to bottom correspond to cases A,C,B and D(see the text). The lower curve corresponds to the running coupling (case D).

Fig. 2. The gluon distribution as a function of the scaling variable $`k/Q_s(y)`$ at $`y=3`$. Curves with maxima from top to bottom correspond to cases D,A,C and B (the first referring to the running coupling)

Fig. 3 Same as in Fig. 3 for $`y=6`$ and 10. The two upper curves correspond to the running coupling (the uppermost for $`y=6`$). All the rest correspond to fixed coupling, either with an infrared cutoff or without it.

Fig. 4. The structure function of Pb at $`Q^2=100`$ (GeV/c)2. Curves from top to bottom on the left correspond to cases A, C, B and D (the last for the running coupling).

Fig. 5. Same as Fig. 4 for $`Q^2=10000`$ (GeV/c)2


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# Neutral Pion Decay Width in a Hot and Dense Medium

## I Introduction

Particles properties like mass, dispersion relation, lifetime and width, are expected to be modified under extreme conditions such as high temperature and density. These conditions can be encountered in the nucleus of some stars or fabricated in ultrarelativistic heavy ion collisions. In this fascinating context one is motivated to deal with a model that is simpler to work with than QCD and that contains the same symmetry structure of QCD. In this set of models, we choose the NJL model 222Besides renormalizability, another basic reason to deal with the NJL model is that it gives an appropriate understanding of the behavior of the chiral order parameter with temperature which is extracted from lattice simulations of QCD Karsch . Nambu  in one of its renormalizable extensions Andre  to investigate the neutral pion decay in a hot and dense medium.

One of the most important contributions to the production of low-energy photons in an ultrarelativistic heavy-ion collision comes from the electromagnetic decay of the neutral pion. To be more precise, photons from $`\pi ^0`$ and $`\eta `$ decays are responsible for almost $`97\%`$ of the inclusive photon spectrum Aggarwal . Then, given the importance of such a phenomena, one is motivated to study the modifications experienced by the neutral pions in a hot and dense medium.

The $`\pi _0\gamma \gamma `$ decay at finite temperature has been studied before by various authors, but we focus here only on the results of Refs. Hashimoto  and Bi  which are closely related with ours. Hashimoto et al Hashimoto  found that for a finite pion mass at the critical temperature Hatsuda , there is an enhancement of the neutral pion decay. On the other hand, Bi Pin-Zhen and Rafelski Bi  considered a vanishing pion mass at the critical point, which implies in a suppression of neutral pion width near this temperature. We show that, depending only on the solution taken for the vacuum spectation value of the sigma field, we reproduce those results of Refs. Hashimoto  and Bi . We also extend our investigation to finite densities, not considered in Refs. Hashimoto  and Bi .

## II The renormalized NJL Model and the Minimum of the Classical Potential

It has been shown that from the canonical form of the NJL model one gets with both the $`1/N`$ Shizuya ; Weinberg  and mean-field approximations Andre  an effective renormalizable theory which is like the LSM (linear sigma model) Gell-Mann . The reader which is unfamiliar with the LSM see, e.g. Refs. Koch ; Caldas1 . The bosonic part of this effective theory is written as

$$_{sym}=\frac{1}{2}\left[(\sigma ^{})^2+(\stackrel{}{\pi })^2\right]\frac{\lambda }{4}(\sigma ^2+\stackrel{}{\pi }^2f_\pi ^2)^2+\mathrm{},$$
(1)
where $`\sigma ^{}`$ and $`\pi `$ represent the sigma and pion fields, respectively, $`\lambda `$ is a positive dimensionless coupling constant and $`f_\pi `$ is the pion decay constant in vacuum. The Lagrangian density above is symmetric and invariant under an $`SU(2)_L\times SU(2)_R`$ chiral group. The vector and axial vector currents associated with this model are given respectively by

$`\stackrel{}{V}_\mu =\stackrel{}{\pi }\times _\mu \stackrel{}{\pi },`$ (2)
$`\stackrel{}{A}_\mu =\sigma ^{}_\mu \stackrel{}{\pi }\stackrel{}{\pi }_\mu \sigma ^{},`$
which are conserved. If the up and down quark masses were zero, QCD would have a chiral $`SU(2)_L\times SU(2)_R`$ symmetry. In the vacuum this symmetry is spontaneously broken with the appearance of the Goldstone bosons. In reality the quark masses are very small but nonzero, so that chiral symmetry is only approximate and the pion has a small mass. An explicit chiral symmetry breaking term is added to the Lagrangian which generates the realistic finite pion mass so that

$$^{}=_{sym}+_{symb},$$
(3)
with

$$_{symb}=c\sigma ^{},$$
(4)
where $`c`$ is small and positive. The axial vector current is now only “approximately conserved”, $`_\mu \stackrel{}{A}^\mu =c\stackrel{}{\pi }`$. The minimum of the classical potential in the symmetry broken theory is found to be

$`\stackrel{}{\pi }_0=0,`$ (5)
$`\lambda (\sigma _0^2f_\pi ^2)\sigma _0^{}=c.`$
## III The Neutral Pion Decay Rate and Lifetime in a Hot and Dense Medium

From the renormalized version of the NJL model Andre , one can express the neutral pion width at zero temperature and density as

$$\mathrm{\Gamma }_{\pi ^0\gamma \gamma }=\frac{m_{\pi ^0}^3}{64\pi }F_{\pi \gamma \gamma }^2,$$
(6)
where we consider $`F_{\pi \gamma \gamma }`$ as the formfactor associated with the neutral pion decay into two on-shell photons. In the chiral limit, one arrives at the cutoff independent result

$$\mathrm{\Gamma }_{\pi ^0\gamma \gamma }=\frac{m_{\pi ^0}^3}{64\pi ^3}\left(\frac{\alpha _{em}}{f_\pi }\right)^2=\frac{m_{\pi ^0}^3}{64\pi }\left(\frac{N_Ce^2}{12\pi ^2f_\pi }\right)^2.$$
(7)
It is well known that this formula is a result of a relation between the PCAC (partial conservation of axial-vector current) and an anomaly Jackiw . Since it has been proved that the anomaly does not depend on temperature Itoyama , the thermal effects should be taken into account through $`f_\pi `$. We extend this also for finite densities. From Eq. (5) we get up to first order in $`c`$,

$$\sigma _0^{}=f_\pi +\frac{c}{2\lambda f_\pi ^2}\nu .$$
(8)
From (8) we see that $`\sigma ^{}`$ has a non-zero vacuum expectation value. It is convenient to redefine the sigma field as $`\sigma ^{}\sigma +\nu `$ such that $`\sigma `$ has zero expectation value. From the shifted Lagrangian the pion mass read

$$m_\pi ^2=m^2+\lambda \nu ^2\frac{c}{f_\pi },$$
(9)
where $`m^2=\lambda f_\pi ^2<0`$. With the experimental value of the pion decay constant $`f_\pi `$, $`c`$ has to be adjusted to reproduce the neutral pion mass at zero temperature. In the equation above we have made use of Eq. (8).

Then we rewrite Eq. (7) as

$$\mathrm{\Gamma }_{\pi ^0\gamma \gamma }(\mathrm{T},\rho )=\frac{z}{f_{\pi }^{}{}_{}{}^{\frac{7}{2}}(\mathrm{T},\rho )},$$
(10)
where $`z=\frac{c^{\frac{3}{2}}}{64\pi }\left(\frac{N_Ce^2}{12\pi ^2}\right)^2`$. In (10) we have used $`m_\pi `$ given by Eq. (9). Thus, in order to know the behavior of the pion properties in extreme conditions such as high temperatures or densities, it is crucial the knowledge of $`f_\pi `$ as function of these variables Caldas2 .

### III.0.1 Case I: Finite Pion Mass at the Critical Temperature

For simplicity, we parametrized $`f_\pi (\mathrm{T})`$ and $`f_\pi (\rho )`$ obtained from the NJL model Bernard , which are given by

$$f_\pi (\mathrm{T})=\frac{a_0}{1+e^{a_1(\mathrm{T}a_2)}}+a_3,$$
(11)
$$f_\pi (\rho /\rho _c)=\frac{b_0+b_4\rho /\rho _c}{1+e^{b_1(\rho /\rho _cb_2)}}+b_3,$$
(12)
with $`\rho _c=5\rho _0`$, where $`\rho _0=0.17\mathrm{fm}^3`$ is the nuclear matter density. The constants of the expressions above are adjusted such that $`f_\pi (\mathrm{T}=0)=f_\pi (\rho /\rho _c=0)=92.4\mathrm{MeV}`$ leading to $`m_{\pi ^0}(\mathrm{T}=0)=m_{\pi ^0}(\rho /\rho _c=0)=135\mathrm{M}\mathrm{e}\mathrm{V}`$,

$`a_0=88.9431\mathrm{MeV},`$ (13)
$`a_1=0.04167\mathrm{MeV}^1,`$
$`a_2=198.6083\mathrm{MeV},`$
$`a_3=3.48\mathrm{MeV},`$
$`b_0=90.4505\mathrm{MeV},`$
$`b_1=3.24,`$
$`b_2=6.13,`$
$`b_3=1.95\mathrm{MeV},`$
$`b_4=9.38\mathrm{MeV}.`$
For the neutral pion lifetime we define

$$\tau _{\pi ^0}(\mathrm{T},\rho )=\frac{1}{\mathrm{\Gamma }_{\pi ^0\gamma \gamma }(\mathrm{T},\rho )}=\frac{f_\pi (\mathrm{T},\rho )^{\frac{7}{2}}}{z},$$
(14)
where $`\tau _{\pi ^0}(\mathrm{T}=\rho /\rho _c=0)=8.4\mathrm{x}10^{17}\mathrm{s}`$. We note that all meson properties of interest for us in this work are expressed merely as a function of $`f_\pi `$, in which the properties of the vacuum are encoded. The results for $`f_\pi `$ and for the pion mass, width and lifetime as a function of temperature and density for Case I are shown in the figures (1) to (8) below. We observe that the pion mass remains almost constant as the chiral transition point is approached and increases after this point, both as a function of temperature and density. This is usually referred as decoupling of the pion from matter Hatsuda ; Bernard . The neutral pion width is also approximately constant until the phase transition temperature (density), where it grows up, whereas its lifetime tends to zero around this same temperature. These same results have been found in Ref. Hashimoto  where the triangle diagram 333The triangle diagram at finite temperature has been computed several times in the past years. We will quote only one work which brings a extended list of references and a detailed description of the subtleties associated with the limit of the soft external momenta Boyanovsky . for the $`\pi ^0\gamma \gamma `$ decay has been explicitly calculated.

### III.0.2 Case II: Vanishing Pion Mass at the Critical Temperature

Now we turn to the case considered in Ref. Bi  where the pion mass vanishes at the phase transition temperature. To avoid a divergent $`\pi ^0`$ width near this critical temperature, the authors of Ref. Bi  allowed for the coefficient of the symmetry breaking term $`c`$ to be temperature dependent such that, near $`\mathrm{T}_\mathrm{c}`$, $`c(\mathrm{T}=\mathrm{T}_\mathrm{c})=0`$ (where $`\mathrm{T}_\mathrm{c}`$ is the critical temperature) in order to have a melting of the neutral pion decay width near $`\mathrm{T}_\mathrm{c}`$. The basic argumentation of the authors of Ref. Bi  to impose the vanishing of $`c(\mathrm{T})`$ at $`\mathrm{T}_\mathrm{c}`$ is that if the Gell-Mann-Oakes-Renner GOR  relation is valid at finite temperature, then it would dictate this behavior for $`c(\mathrm{T})`$. However, $`c(\mathrm{T})`$ as derived in Ref. Bi  has that features only around $`\mathrm{T}_\mathrm{c}`$ and under certain conditions. We now discuss how to obtain the same results of Ref. Bi  without the problems and limitations they found in the derivation of $`c(\mathrm{T})`$. If we go back to the second equation of (5), we find up to second order in $`c`$

$$\sigma _0^{}f_\pi +\frac{c}{2\lambda f_\pi ^2}\frac{3c^2}{8\lambda ^2f_\pi ^5}\nu (f_\pi ).$$
(15)
Inserting $`\nu (f_\pi )`$ from this equation in the equations for $`m_\pi `$ and $`m_\sigma `$ (keeping up to second order in $`c`$) extracted form the shifted Lagrangian,

$`m_\pi ^2(\mathrm{T},\rho )=m^2+\lambda \nu ^2(f_\pi ),`$ (16)
$`m_\sigma ^2(\mathrm{T},\rho )=m^2+3\lambda \nu ^2(f_\pi ),`$
we find the values of $`c`$ and $`\lambda `$ that give the experimental value of the pion and sigma masses at zero temperature and density. We have used $`m_\sigma (\mathrm{T}=\rho /\rho _c=0)=600\mathrm{M}\mathrm{e}\mathrm{V}`$. For this case the neutral pion width in the medium is

$$\mathrm{\Gamma }_{\pi ^0\gamma \gamma }(\mathrm{T},\rho )=\frac{1}{64\pi }\left(\frac{N_Ce^2}{12\pi ^2}\right)^2\frac{m_{\pi ^0}^3(\mathrm{T},\rho )}{f_\pi ^2(\mathrm{T},\rho )},$$
(17)
with $`f_\pi (\mathrm{T},\rho )`$ as before given by Eqs. (11) and (12) respectively. The constants necessary to reproduce the vanishing of $`f_\pi (\mathrm{T},\rho )`$ near the critical point (again parametrized from Ref. Bernard ) read as

$`a_0=132.57\mathrm{MeV},`$ (18)
$`a_1=0.037503\mathrm{MeV}^1,`$
$`a_2=178.747\mathrm{MeV},`$
$`a_3=40\mathrm{MeV},`$
$`b_0=92.4042\mathrm{MeV},`$
$`b_1=3.24,`$
$`b_2=5.517,`$
$`b_3=0\mathrm{MeV},`$
$`b_4=9.38\mathrm{MeV}.`$
The behavior of the meson masses as well as the neutral pion width as a function of temperature and density for Case II can be seen in figures (9) to (11).

## IV Conclusions

We have studied the behavior of some static properties (mass, width and lifetime) of the neutral pion under extreme conditions like high temperature and density in the framework of a renormalized version (extension) of the NJL model which is basically the LSM. We provided simple expressions for this analysis based on the fact that $`f_\pi `$ take into account the modifications imposed by the medium.

We have found that depending on the solution chosen for the vacuum expectation value of the sigma field (i.e., depending on the investigated scenario), we reproduce those results of Refs. Hashimoto  (finite pion mass at the critical point) and Bi  (vanishing pion mass at the critical point). As the true vacuum is only one, the final word on this subject belongs to the experiment. Thus, in order to get a conclusive answer for this question, it is crucial to observe and analyze the hadron and photon spectra near the critical temperature in a heavy-ion collision experiment.

We note that if Case II (vanishing pion mass at the critical point) is correct, then there would be no alteration in the $`\pi ^0\gamma \gamma `$ decay rate in hot or dense matter near $`\mathrm{T}_\mathrm{c}(\rho _\mathrm{c})`$. This is because the hot hadronic matter lifetime is $`10fm/c`$ which is much less than the (rest) neutral pions lifetime that are $`10^7fm/c`$. In this case the neutral pions would mostly decay in the final state (i.e., after freeze-out).

In the other scenario (Case I), where the neutral pion decay is enhanced near the critical temperature, some of the pions that are located in regions of the hadronic matter near to $`\mathrm{T}_\mathrm{c}(\rho _\mathrm{c})`$ would decay inside the plasma and their width would be affected by it. Such an increase might be detected in heavy-ion collisions.

It is worth to point out here that the present photon momentum resolution of the STAR experiment data1  does not allow any decisive conclusions about the possible enhancement of the $`\pi ^0`$ width444See also Refs. data2 ; data3  for the $`\pi ^0`$ spectra via the $`\pi ^0\gamma \gamma `$ decay by the PHENIX experiment..

Then, is seems that the answer to the question of whether there is an enhancement or suppression of the $`\pi ^0\gamma \gamma `$ decay rate at $`\mathrm{T}_\mathrm{c}(\rho _\mathrm{c})`$ still depend on experimental evidence.

A natural extension of this work would be the verification of the ideas presented here in other processes where the decay rates also depend only on $`f_\pi `$ and the masses involved (such as in Kapusta ), with these quantities expressed as a function of temperature and density derived accordingly within the model under consideration.

###### Acknowledgements.

The author would like to thank A.L. Mota, A. Majumder, X.N. Wang, J. Kapusta, D. Boyanovsky and S. Soff for useful discussions and P. Bedaque for helpful discussions and for a critical reading of the manuscript. I also thank S. Klein for illuminating conversations about the STAR experiment. The author thanks the Nuclear Science Division of LBL for hospitality and support. This work was partially supported by CAPES/Brazil.


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# Vibrational Properties of Nanoscale Materials: From Nanoparticles to Nanocrystalline Materials

## I Introduction

The current interest in nanotechnology makes nanoclusters as well as nanocrystalline materials the subject of many research activities. Nanoclusters, i.e., particles with diameters in the nanometer range containing between a few hundreds and hundreds of thousands of atoms, are the building blocks of so-called cluster-assembled materials. An understanding of the clusters is therefore necessary in order to control manufacturing and properties of the resulting materials. Nanocrystalline materials are polycrystalline materials with grain sizes below 100 nm. The interest in these materials is motivated by the fact that the small grain sizes give nanocrystalline materials unique physical properties which are different from those of their coarser-grained counterparts. A general introduction to both, nanoclusters and nanocrystalline materials can be found in Ref. Edelstein and Cammarata, 1996.

One possible method for the synthesis of nanocrystalline materials is the inert gas condensation technique. In this process, nanoparticles produced from the gas phase are deposited on a substrate and subsequently in-situ compacted and sintered.Edelstein and Cammarata (1996); Siegel et al. (1988) This technique as well as the similarity of the dimensions of nanoclusters and the grains in nanocrystalline materials provide a kind of link between both systems and several authors have compared vibrational properties calculated theoretically for clusters with experimental results of nanocrystalline materials.Kara and Rahman (1998); Hu et al. (2001) In this work, we present results for the vibrational density of states (VDOS) in nanoclusters and nanocrystalline materials obtained from molecular-dynamics simulations using the empirical tight-binding potentials of Cleri and Rosato.Cleri and Rosato (1993) The fact, that we have derived the VDOS for both types of systems with the same model potential, enables us to demonstrate that it is impossible to describe the VDOS of nanocrystalline materials in terms of the VDOS of the clusters since the dominating effect are different in the two kinds of systems. While the VDOS of nanoparticles is governed by the large number of surface atoms and the presence of a rather homogeneous compressive capillary pressure, the VDOS of nanocrystalline materials is dominated by large volume proportion of grain-boundary atoms and the coupling of the individual grains via the grain boundaries.

A crucial point for the simulation of nanocrystalline materials is the elaboration of an appropriate model with a realistic grain-boundary structure. The most widely used approaches to generate models of nanocrystalline materials are the controlled solidification of a liquid used by Phillpot, Wolf and GleiterPhillpot et al. (1995a, b) and the Voronoi construction employed by Chen,Chen (1995) Schiøtz, Di Tolla and Jacobsen,Schiøtz et al. (1998, 1999) as well as Van Swygenhoven and Caro.Van Swygenhoven and Caro (1997, 1998) However, both of these methods give fully dense systems with negligible amounts of free volume, whereas the experimentally observed densities vary between 75 and 97 % of the density of their coarser grained counterparts.Nieman et al. (1991); Siegel (1996) For this reason we have employed another approach in the preparation of our nanocrystalline model systems. The models used for this work were obtained from simulations of the consolidation of nanoparticles into nanocrystalline materials. This approach mimics the experimental preparation of nanocrystalline materials by inert gas condensation and leads to porous systems with realistic densities. The reason why this method is not widely used in the literature is that the simulation of the consolidation is computationally very demanding. Early applications of this techniqueLiu et al. (1994); Zhu and Averback (1995) were therefore strongly limited in the size of the simulated systems. However, the rapidly growing capabilities of modern parallel computers made it possible for us to simulate the consolidation of model systems with more than one million atoms.

Experimentally, it has been found that nanocrystalline metals exhibit an anomalous increase of the VDOS at low energies.Trampenau et al. (1995); Fultz et al. (1996); Frase et al. (1998); Bonetti et al. (2000); Stuhr et al. (1998) Similar enhancements have been observed in computer simulations.Wolf et al. (1995); Derlet et al. (2001) In Ref. Derlet et al., 2001, a nickel model based on the Voronoi construction has been compared with an early version of our model for nanocrystalline copper. From this comparison of a fully dense model with a porous model, the dominating effect of the grain-boundary atoms on the VDOS of nanocrystalline metals was deduced. We obtain the same results from a comparison of the VDOS of one model system derived at different stages of the densification.

For a discussion of the vibrational properties of nanoparticles it is useful to distinguish between the surface and the core of the particles. In their work on the vibrational properties of clusters, Kara and Rahman reported that the VDOS of the inner atoms of a cluster is very similar to the VDOS of the corresponding bulk material but shifted to higher energies.Kara and Rahman (1998) Later, it has been shown that this shift is caused by the capillary pressure acting inside nanoparticles.Meyer et al. (2002) Naturally, the distinction of surface and core contributions requires a suitable definition of these regions. In Ref. Kara and Rahman, 1998, the core (or inner part) of the cluster was defined to consist of all atoms with the bulk coordination number $`Z=12`$. The problem with this definition is that a lot of the atoms with $`Z=12`$ near the surface show a very different behavior than those deep inside the cluster. For this reason it seems more reasonable to use a definition that gives smaller and more homogeneous particle cores. This was done in Ref. Meyer et al., 2002 by considering the second invariant $`J_2`$ of the local stress tensor, which turns out to be fairly constant inside the particles. The disadvantage of this method, however, is that it contains some arbitrariness since the onset of the deviation of $`J_2`$ has to be determined by manual inspection. Here, we propose another criterion based on the common neighbor analysis (CNA)Honeycutt and Andersen (1987) which yields very similar results than the method used in Ref. Meyer et al., 2002 without arbitrariness.

For a macroscopic spherical particle of radius $`R`$ it is known that inside the sphere acts a capillary pressure $`p`$ of magnitude

$$p=\frac{2\tau }{R},$$
(1)
where $`\tau `$ is the (average) surface stress of the material. Previously, it has been shown for two different types of embedded-atom method potentials that this equation remains valid for particles in the nanometer regime.Swaminarayan et al. (1994); Meyer et al. (2002) In the present work we find that, for the empirical tight-binding potentials of Cleri and Rosato,Cleri and Rosato (1993) Eq. (1) holds for particles with diameters above a critical size of approximately 2.5 nm. Moreover, we report the values of the surface stress $`\tau `$ for Ag, Au, Cu, Ni, and Pt obtained from our simulations with the help of Eq. (1).

## II Details of the Calculations

### II.1 General

In this article we report on results of molecular-dynamics simulations employing the empirical tight-binding second moment potentials of Cleri and RosatoCleri and Rosato (1993) for the calculation of the interatomic forces. These potentials, which are fitted to the experimental values of cohesive energy, lattice parameters and elastic constants, have been successfully applied in many works concerning clustersLópez et al. (1995); Celino et al. (1996); Palacios et al. (1999); Sun et al. (2001); Darby et al. (2002); Michaelian et al. (2002); Rexer et al. (2002); Aguilera-Granja et al. (2002) and nanocrystalline materials.Celino et al. (1995a, b); Van Swygenhoven and Caro (1997); Derlet et al. (2001); Derlet and Van Swygenhoven (2002); Samaras et al. (2002) The equations of motion in our simulations were integrated with the help of the velocity form of the Verlet algorithmAllen and Tildesley (1991) using a time-step $`h=2\text{fs}`$. All simulations were carried out at a room temperature ($`T=300\text{K}`$). For systems containing more than a few thousands of atoms it becomes unfeasible to calculate the frequencies of the vibrational modes by diagonalization of the dynamical matrix. For this reason we derived phonon density of states $`\rho (\mathrm{}\omega )`$ from the Fourier transform of the velocity autocorrelation function $`𝐯(t)𝐯(0)`$ obtained from the simulations using the methods described in the book of Allen and Tildesley.Allen and Tildesley (1991) The knowledge of the VDOS makes it possible to calculate a number of thermodynamic properties within the harmonic approximations. Here, we use the VDOS to derive the specific heat per atom $`c`$ of the simulated systems with the help of

$$c=3k_\mathrm{B}_0^{\mathrm{}}\left(\frac{\mathrm{}\omega }{k_\mathrm{B}T}\right)^2\rho (\mathrm{}\omega )\frac{\mathrm{e}^{\mathrm{}\omega /k_\mathrm{B}T}}{(\mathrm{e}^{\mathrm{}\omega /k_\mathrm{B}T}1)^2}d\omega .$$
(2)
### II.2 Nanoparticles

For the investigation of nanoparticles we have simulated Ag, Au, Cu, Ni, and Pt nanoparticles with diameters in the range of 2 to 10 nm. As in our previous work,Meyer et al. (2002) the simulations were started with spherical configurations of 531, 791, 1205, 1865, 3043, 8247, 17957, and 36417 atoms on an fcc lattice. During the initialization, care was taken to achieve vanishing total momenta and angular momenta of the systems. These configurations were then equilibrated at $`T=300`$K over a period of 50 000 simulation steps before the main simulation runs of another 50 000 steps.

After the simulations we used the CNA to group the atoms in the final configurations into four classes: perfect fcc (PFCC) atoms with an fcc environment up to the fourth neighbor shell, good fcc (GFCC) atoms with an fcc environment in the first neighbor shell, surface atoms (SURF) with coordination number $`Z<10`$, and other atoms (OTHR). It turns out that for the 531 and 791 atom clusters the PFCC group is identical to the core found with the previously-used method.Meyer et al. (2002) Motivated by this finding we identify in what follows the particle cores with the PFCC atoms. The advantages of this definition are that, on the one hand, it leads to much more homogeneous cores than the simple coordination number criterion of Ref. Kara and Rahman, 1998 while, on the other hand, it avoids the arbitrariness of the method employed in Ref. Meyer et al., 2002.

The core definition explained in the preceding paragraph enables us to calculate the capillary pressure $`p`$ acting inside the particles as a sum over the local pressures at the core atoms:

$$p=\frac{1}{3N_\mathrm{c}\mathrm{\Omega }_\mathrm{c}}\underset{i}{}\underset{\alpha }{}m_i\left(v_i^\alpha \right)^2+\underset{ji}{}F_{ij}^\alpha r_{ij}^\alpha .$$
(3)
Here, $`m_i`$ is the mass of particle $`i`$ while $`v_i^\alpha `$, $`F_{ij}^\alpha `$, and $`r_{ij}^\alpha `$ are the Cartesian components ($`\alpha x,y,z`$) of the velocity of particle $`i`$, the force acting between particles $`i`$ and $`j`$ and their distance, respectively. Furthermore, angular brackets denote thermal averaging and the primed sums run over all core particles, i.e., all PFCC particles. Finally, $`N_\mathrm{c}`$ is the number of particles in the core and $`\mathrm{\Omega }_\mathrm{c}`$ the average atomic volume of the core particles which we have derived from the mean nearest neighbor distance $`\overline{r}_{\mathrm{nn}}`$ inside the core as $`\mathrm{\Omega }_\mathrm{c}=\frac{1}{2}\sqrt{2}\overline{r}_{\mathrm{nn}}^3`$.

In order to compare the capillary pressures obtained from Eq. (3) with the prediction of Eq. (1) the radius $`R`$ of the particle has to be known. Since, to our knowledge, there is no exact and unique definition of the radius of a cluster, we adopted here the previously used simple scheme for this purpose.Meyer et al. (2002) Thus, the cluster radius $`R`$ is defined to be equal to the largest distance of a particle with coordination number $`Z8`$ from the particles center of mass.

Finally, we have derived the partial contributions of the four groups of atoms (PFCC, GFCC, OTHR, and SURF) to the total VDOS of the $`\mathrm{Cu}_{791}`$ particle. This was done by averaging the individual VDOS contributions obtained from the velocity autocorrelation function of 1000 simulation runs over a period of 25 000 steps, each. Such a long simulation time was necessary to compensate for the poor statistics caused by the small number of particles in the system.

### II.3 Nanocrystalline Materials

As stated in the introduction the nanocrystalline model configurations used in this work were obtained from simulations of pressure-assisted nanoparticle sintering. With this method we have constructed models for nanocrystalline Cu, Ni, and Ag.

The starting point of the sintering simulations were configurations composed of the equilibrated configurations of clusters described in the preceding section. Randomly oriented copies of these clusters were placed in a cubic box with twice the volume of a bulk system with the same number of atoms. In order to avoid overlapping of the clusters in the initial configurations, the positions of the clusters were determined with the help of a Monte-Carlo procedure. In this procedure, the clusters were regarded as point particles interacting by a purely repulsive pair potential.Weeks et al. (1971) For each pair of particles the range of the potential was chosen to be larger than the sum of the particle radii plus the interaction range of the Cleri and Rosato potential used in the molecular-dynamics simulations. Due to this construction the interaction energy in the Monte-Carlo simulation is exactly zero if all clusters are well separated and positive otherwise. Starting from arbitrary positions the clusters were then moved in trial steps which were only accepted if they resulted in a lower total interaction energy. This procedure was continued until the total energy remained zero for 100 continuous trial moves of all clusters. Details of the numbers and sizes of the clusters used for the generation of the initial configuration are given in Table 1.

After their generation the starting configurations were simulated at constant temperature and pressure using the Parinello-Rahman schemeParrinello and Rahman (1980) restricted to orthogonal simulation boxes and the Nosé-Hoover thermostat method.Hoover (1985) The application of the latter method was necessary to remove the excess energy released during the densification from the system. The simulations were started with a simulation run at zero pressure over 50 000 simulation steps (100 ps). Another 50 000 simulation steps were then performed at a hydrostatic pressure of 100 MPa. This predensification phase was followed by three consecutive simulation runs at pressures of 0.7, 1.4, and 2.1 GPa with a length of 100 000 steps (200 ps), each. In the last step, the intermediate configurations resulting from the simulations at 0.7, 1.4, and 2.1 GPa were slowly relaxed to zero pressure, again. This was done in a simulation where the pressure was reduced by 175 MPa after each 2500 simulation steps. Eventually, the simulations of the relaxed systems were continued for 10 000 steps at zero pressure in order to diminish possible perturbations caused by the stepwise reduction of the pressure. The nominal grain sizes of the final configurations, calculated under the optimistic assumption that each of the initial particles forms one grain in the resulting material, are 7 nm in the case of Ag and 6 nm for Cu and Ni. The actual values, however, will be somewhat higher since during the compaction surely some of the particles joined to form single grains.

The models resulting from the relaxation of the the systems after the sintering under different pressures enabled us to analyze the VDOS of the nanocrystalline metals at different densities. We did this analysis for the models of nanocrystalline copper obtained from maximum pressures of 0.7 and 2.1 GPa. For these configurations we derived the VDOS from the velocity autocorrelation function averaged over 10 consecutive simulation runs with a length of 10 000 steps, each. In addition to the total VDOS, we calculated the partial contributions of the following groups of atoms, identified by a CNA analysis of the averaged atomic positions: atoms with a perfect fcc or hcp environment up to at least the fourth neighbor shell (PFCC, PHCP), good fcc or hcp atoms with an fcc or hcp like environment in the first and more neighbor shells (GFCC, GHCP), surface atoms with coordination number $`Z<10`$ (SURF) and grain boundary atoms (GB) not belonging to any of the other groups.

Nanocrystalline materials inherently contain a certain amount of excess volume in the form of open or closed pores. In order to analyze the free volume in our model configurations we followed a procedure similar to that described by Campbell et al.:Campbell et al. (1999) we subdivided the simulation boxes into a regular grid of voxels (the 3-d equivalent of a pixel) and performed an analysis of the clusters of empty voxels. However, in contrast to Campbell et al., we did not use simple cubic voxels for this analysis but the Wigner-Seitz cell of the fcc lattice since this choice gives considerably less anisotropic voxels. The edge length of the voxels were chosen to be 5.75, 5.60, and 6.50 a. u. for Cu, Ni, and Ag, respectively. Incomplete voxels, resulting from the incommensurability of the simulation boxes with respect to the voxel lattice, were excluded from this analysis.

## III Results

### III.1 Nanoparticles

In Fig. 1 we present the capillary pressures inside the nanoparticle configurations calculated from our simulations with the help of Eq. (3) and fitted to the simple model of Eq. (1). From this figure it is clear that Eq. (1) accounts for the capillary pressure in all configurations except the smallest ones. Thus, within the Cleri and Rosato potentials the scaling regime where the capillary pressure scales monotonously with the system size extends down to particle sizes of 2 to 3 nm. For the smallest clusters below this size, Fig. 1 shows strong deviations from the linear behavior of Eq. (1) whose signs and magnitudes vary strongly between the elements.

The fact that the capillary pressure inside the simulated nanoparticles follows the linear relationship of Eq. (1) makes it possible to derive the average surface stress $`\tau `$ for the different elements. The results are presented in Table 2 together with some experimental data. Two points have to be noted here. First, in the case of Cu, there is a remarkable difference between our result and the experimental value. However, compared to the other metals, it is the experimental value which seems to be exceptionally low. In fact, in Ref. Wasserman and Vermaak, 1972, two different surface stresses of 0.0 and 5.3 N/m have been reported. These values follow from lattice constant measurements using two different electron diffraction spots. The authors of Ref. Wasserman and Vermaak, 1972 reject the higher value since the corresponding observations of the (111) peak were less reliable than those of the (220) peak which gave the lower value. The second point to be noted is the strong scatter in the experimental data of Au and Pt. One possible reason for this are the relatively large error bounds of up to 1 N/m. In addition to this, Solliard and Flueli report that their values for the surface stress of Au have been increased by the occurrence of structural changes of the clusters.Solliard and Flueli (1985) However, consistent calculation of the surface stress from Eq. (1) is only possible if all data points correspond to the same structure. Taking all these experimental uncertainties into account, the surface stresses resulting from our simulations are in good agreement with the experimental data. In order to shed more light on the case of Cu, independent measurements or ab-initio calculations would be highly desirable.

The VDOS of the $`\mathrm{Cu}_{791}`$ particle and its partial contributions are shown in Fig. 2. In the upper panel, Fig. 2(a), the contributions from surface and core atoms are compared to the total VDOS, demonstrating the huge differences between both contributions. While the core contribution has two clearly separated peaks corresponding to the longitudinal and transversal modes of the fcc VDOS, the surface contribution has only one peak at energies below the transversal peak of the core and a shoulder at the position of the longitudinal peak. The form of the surface VDOS resembles closely the VDOS found near flat surfaces.Black (1990) From these results, it is clear that the surface atoms lead to a significant increase of the VDOS of nanoparticles at low energies whereas they reduce the VDOS at the upper end of the spectrum.

In Fig. 2(b) the particle’s core VDOS is given together with the VDOS of crystalline fcc Cu under pressures of 0. and 1.5 GPa, where 1.5 GPa corresponds to the capillary pressure acting on the cluster’s core. This comparison reveals, in accordance with previous findings,Meyer et al. (2002) that the VDOS inside the core of a nanoparticle is well accounted for by the bulk system under pressure. In particular, the capillary pressure gives rise to a small shift of the longitudinal peak to higher energies, thereby slightly increasing the high-energy VDOS.

Finally, Fig. 2(c) shows the three non-core contributions to the VDOS of the $`\mathrm{Cu}_{791}`$ particle. From this figure, it can be seen that there is a gradual transition from the GFCC to the SURF contribution which reflects the geometry of the three groups of atoms: The perfectly fcc ordered core is directly surrounded by a shell of GFCC atoms. The GFCC atoms in turn are surrounded by subsurface atoms with coordination numbers $`Z=10,11`$ followed by the outermost layer of surface atoms with $`Z<10`$.

### III.2 Nanocrystalline Materials

During the simulations of nanoparticle sintering, the systems evolved from a gas of individual particles via a loose agglomerate of particles to a dense solid material. An important parameter of this compaction process is the relative density defined as the actual density of the system divided by the density of the corresponding crystalline bulk material. From the relative density it can be seen how much excess volume remains in the compacted system. In Table 3 we report the relative densities of our simulated nanocrystalline materials after the sintering pressure had been removed. Not surprisingly, the relative density increases for all three elements as the sintering pressure (and time) increases. However, there are some subtle differences between the metals which are worth noting. After compaction without application of an external pressure Cu and Ni both show the same relative density of 77 % whereas the Ag system has a considerable lower density of 70 %. In contrast to this, the picture has changed at the end of our simulations, where the Ag system has the highest density, followed by Cu and Ni.

The different behavior of the three metals during the compaction described in the previous paragraph can be understood from the differences of the stacking-fault and surface energies of the three metals. At the beginning of the compaction, when the system is not a solid system but a loose powder, the compaction rate is mainly determined by the surface energy of the metals which is the driving force behind the whole sintering process. Since the surface energy is highest for nickel (see e. g. Ref. Meyer et al., 2002) and lowest for Ag, the densification starts fastest for Ni and slowest for silver. However, as the compaction proceeds, further densification requires the plastic deformation of the particles which is controlled by the stacking-fault energy. The densities at the end of the simulations therefore reflect the fact that (experimentally as well as in the model) the stacking-fault energy in Ag is lower than in Cu which in turn is much lower than that in Ni.Meyer and Lewis (2002) The influence of the stacking-fault energy on the compaction rate can also be seen from the number of atoms with an hcp environment, which indicate the presence of stacking faults due to plastic deformation. Among the configurations belonging to the first line of Table 3 the Ag system has the lowest number of hcp atoms. This means that the system has undergone less plastic deformation than the other configurations and explains the rather low relative density of the silver system at this point. At the end of the simulations, however, the situation has reversed. Due to its high stacking-fault energy, it is now the Ni configuration which has the lowest number of hcp atoms as well as the lowest relative density.

While the relative density gives information about the amount of excess volume remaining in the systems, it tells nothing about its structure or distribution. Such information can be gained from the free volume analysis described at the end of section II.3. Figure 3 shows the free volume found by this method in our models of nanocrystalline copper after sintering under pressures of 0.7 and 2.1 GPa with relative densities of 89 and 96 %, respectively. It can be seen that there is a significant difference between the pore structures of both systems. In the less dense system, most of the free volume is stored in one big percolating cluster, whereas in the denser system the free volume is distributed over several isolated clusters. This means that during the sintering the structure of the free volume changed from an extended network of open pores to a closed pore state. Analysis of all configurations shows the occurrence of extended open pores in all configurations with relative densities up to 90 % and closed pores at higher densities.

In Fig. 4, the total VDOS of the two Cu systems discussed in the previous paragraph are compared with that of crystalline fcc copper. The VDOS of both nanocrystalline systems show strong enhancements at high and low energies, as seen before theoreticallyDerlet et al. (2001) as well as experimentally.Bonetti et al. (2000) The important point here is that the curves of both nanocrystalline systems are nearly identical, although Fig. 3 shows clearly a big difference in the amount of internal surface area in both systems. This establishes that the enhancements are not caused by any kind of surface effects.

In addition to the total density of states we also calculated the partial contributions to the VDOS for our densest copper system. The results of these calculations are shown in Fig. 5. In panel (a), we compare the VDOS from atoms with perfect (PFCC) or good (GFCC) fcc environment, i.e., atoms inside the grains, with the crystalline VDOS. It can be seen that the VDOS inside the grains of the nc material is very similar to that of the crystalline bulk system. The difference consists of a slight broadening and a loss of the sharp structure of the peaks due the a lack of long range order and the presence of a strong stress field. Interestingly, the peak of the longitudinal modes is not at all shifted with respect to the crystalline VDOS. This is striking, since we find that a net pressure of 460 MPa acts on the PFCC atoms forming the core of the grains. Although lower than the capillary pressure acting inside the $`\mathrm{Cu}_{791}`$ cluster one would expect that this pressure gives rise to a visible shift of the longitudinal modes. A possible reason for the observed different behavior is that the modes inside the grains are extended, i.e., they are coupled among the grains via the grain boundaries. In that case the looser coupling between the grains might counteract the stronger coupling inside the grains due to the capillary pressure.

Although the broadening of the intra-grain VDOS leads to a small increase of the VDOS at high and low energies, the effect is not strong enough to account for the strong increase of the total VDOS visible in Fig. 4. The biggest contribution to this increase stems from the high amount of grain-boundary atoms which show a very broad and nearly structureless VDOS with strong enhancements at high and low energies (see Fig. 5(b)). In contrast to this the VDOS of atoms at internal surfaces, also given in this figure, shows an even stronger increase of the VDOS at low energies but no increase in the high energy regime. This gives further support to the observation that the contribution of the surface atoms to the observed enhancements of the total VDOS is insignificant.

### III.3 Nanoparticles vs. Nanocrystalline Materials

Having discussed our results concerning nanoparticles and nanocrystalline materials, we now compare directly the vibrational properties of the two kinds of systems. For this purpose we present in Fig. 6 the total VDOS of the $`\mathrm{Cu}_{791}`$ cluster and nanocrystalline copper sintered at 2.1 GPa together with the VDOS of crystalline fcc copper. From this figure it can be seen that both nanoscale systems show a broadening of the VDOS which gives rise to an increase at high and low phonon energies. However, while for the nanocrystalline material the increase is similar on both sides of the spectrum, it is much stronger at low than at high energies in the case of the cluster. The reason for this difference lies in the nature of the atoms contributing most to the increase of the VDOS. As discussed above, the low and high energy enhancements of the VDOS in the nanocrystalline material are mainly due to the high number of grain boundary atoms which show a rather symmetric broadening of the VDOS (see Fig. 5(b)). In contrast to this it is clear from Fig. 2(a) that the VDOS enhancements in the cluster are driven by two different types of atoms: The strong low energy increase reflects the VDOS contribution of the surface atoms whereas the high energy increase is caused by the shift of the core VDOS due to the capillary pressure. Finally, it can be seen from Fig. 6 that the shift observed for the longitudinal modes in the cluster core only leads also to a visible difference between the VDOS of the cluster and the nanocrystalline material.

In order to study the effect of the VDOS changes in the nanoscale materials on other physical properties, we have calculated the specific heat of our model systems with the help of Eq. (2). The results presented in Fig. 7 reveal an increase of the specific heat in the nanoscale systems at low temperatures. All three nanoscale systems show the maximum of the excess specific heat with respect to the crystalline state at a temperature around 50 K. The height of this maximum, on the other hand, is much stronger in the case of the nanoparticle due to the stronger increase of the VDOS at low energies in this system. Our results here are in good qualitative and quantitative agreement with other theoretical results for Si nanoparticlesHu et al. (2001) and a nanocrystalline Lennard-Jones system.Wolf et al. (1995) Experimentally, excess specific heats have been observed for several nanocrystalline metals.Rupp and Birringer (1987); Tschöpe and Birringer (1993); Löffler (1994); Chen et al. (1995); Bai et al. (1996) At least in some of these works,Rupp and Birringer (1987); Tschöpe and Birringer (1993) the measured increase of the specific heat is considerably higher than the theoretical results. However, it has been pointed out by Tschöpe and BirringerTschöpe and Birringer (1993) that large part of the measured excess specific heat might be due to contaminations of the samples with lighter elements. Löffler,Löffler (1994) on the other hand, reports increases of the specific heat by approximately 7 % in nanocrystalline Pd, which compares well to our results although he finds the maximum of the increase at a temperature slightly above 150 K.

## IV Summary and Discussion

In this work we have studied nanoparticles and nanocrystalline materials made of fcc metals with the help of molecular-dynamics simulations based on the empirical potentials of Cleri and Rosato.Cleri and Rosato (1993)

In order to distinguish between core and surface parts of the nanoparticles, we made use of the common neighbor analysisHoneycutt and Andersen (1987) and defined the core of the particles as the set of atoms with a perfect fcc environment. With the help of this criterion we studied the capillary pressure acting inside spherical nanoparticles of Ag, Au, Cu, Ni, and Pt with diameters between 2 and 10 nm. We find that the capillary pressure follows the same behavior as macroscopic spherical particles down to sizes of approximately 2.5 nm. These findings allowed us to derive the average surface stress values for Ag, Au, Cu, Ni, and Pt predicted by the potentials of Cleri and Rosato. Except for Cu our results agree with the available experimental data.

Our investigations of the VDOS of a $`\mathrm{Cu}_{791}`$ nanoparticle show, in agreement with our previous findings,Meyer et al. (2002) that the VDOS inside the core of the cluster is identical to the VDOS of fcc copper under the capillary pressure. One particular effect of the capillary pressure is a shift of the longitudinal modes peak to higher energies. Outside the core the VDOS changes gradually to the typical surface behavior of the outermost atoms. Compared to the VDOS of the bulk material, the cluster VDOS appears to be slightly broadened with an increased VDOS at high and low energies due to the core and surface atoms, respectively.

The model configurations for nanocrystalline Ag, Cu, and Ni used in this work have been obtained from extensive simulations of the sintering of nanoparticles. These calculations resulted in nanocrystalline configurations of the three metals with different relative densities in the range 70 to 98 %. The development of the relative density of the three metals during the compaction process suggests that the compaction rate of the material is initially governed by the surface energy of the material. As plastic deformation becomes more and more important during the compaction, the stacking-fault energy starts to dominate the process. It should be noted, however, that the role of other mechanisms like surface or grain-boundary diffusion might be underestimated by our simulations since such processes are beyond the time-scale of molecular-dynamics simulations. Further analysis of the excess volume remaining in the nanocrystalline configurations revealed a transition from an extended open pore network to closed pores at relative densities above 90% for all three metals.

In Ref. Derlet et al., 2001 a model of nanocrystalline Ni based on the Voronoi construction has been compared with an early version of our model of nanocrystalline copper. This comparison showed that the experimentally observed enhancement of the VDOS of nanocrystalline materials at high and low energies is due to grain-boundary atoms, whereas the influence of atoms at internal surfaces is negligible. In the present work we obtain the same result, using one and the same model of nanocrystalline copper for all the calculations. Although we find a small pressure to be present inside the grains of our model systems, we do not observe a shift of the longitudinal modes in the nanocrystalline material. A possible explanation for this difference between the dense nanocrystalline material and the nanoparticle is the loose coupling of the modes inside the grains via the grain boundaries.

Our calculations of the specific heat of nanocrystalline Cu and a Cu nanoparticle show that the low energy VDOS enhancements in the nanoscale systems give rise to a pronounced peak in the excess specific heat. This result is in qualitative and quantitative agreement with other theoretical calculationsWolf et al. (1995); Hu et al. (2001) and at least in qualitative agreement with experimental findings.Rupp and Birringer (1987); Tschöpe and Birringer (1993); Löffler (1994); Chen et al. (1995); Bai et al. (1996)

This work provides a deeper understanding of the vibrational properties of nanoclusters and especially the differences between these two nanoscale systems. For future work it would be important to investigate how the strong stress field present inside the nanocrystalline model systems affects the vibrational properties as well as some general study of the properties of crystalline systems coupled by a disordered medium. Finally, it would be interesting to use some multi-scale method to relax our model systems beyond the time scale of molecular-dynamics simulations.

###### Acknowledgements.

We would like to thank Prof. R. Birringer for the provision of unpublished data of the specific heat in nanocrystalline Pd. This work has been supported by grants from the Canadian Natural Sciences and Engineering Research Council (NSERC), Québec’s Fonds québécois de la recherche sur la nature et les technologies (FQRNT, formerly FCAR) and Germany’s Deutsche Forschungsgmeinschaft (DFG). Most of the calculations have been performed on the facilities of the Réseau québécois de calcul de haute performance (RQCHP).


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# Relational Grid Monitoring Architecture (R-GMA)

## I Introduction

The Grid Monitoring Architecture (GMA)Tierney et al. (2001) of the GGF, as shown in Figure 1, consists of three components: Consumers, Producers and a directory service, which we prefer to call a Registry).

In the GMA Producers register themselves with the Registry and describe the type and structure of information they want to make available to the Grid. Consumers can query the Registry to find out what type of information is available and locate Producers that provide such information. Once this information is known the Consumer can contact the Producer directly to obtain the relevant data. By specifying the Consumer/Producer protocol and the interfaces to the Registry one can build inter-operable services. The Registry communication is shown on Figure 1 by a dotted line and the main flow of data by a solid line.

The current GMA definition also describes the registration of Consumers, so that a Producer can find a Consumer. The main reason to register the existence of Consumers is so that the Registry can notify them about changes in the set of Producers that interests them.

The GMA architecture was devised for monitoring but we think it makes an excellent basis for a *combined* information and monitoring system. We have argued beforeCoghlan et al. (2001) that the only thing which characterises monitoring information is a time stamp, so we insist upon a time stamp on all measurements - saying that this is the time when the measurement was made, or equivalently the time when the statement represented by the tuple was true.

The GMA does not constrain any of the protocols nor the underlying data model, so we were free when producing our implementation to adopt a data model which would allow the formulation of powerful queries over the data.

R-GMA is a relational implementation of the GMA, developed within the European DataGrid (EDG), which brings the power and flexibility of the relational model. R-GMA creates the impression that you have one RDBMS per Virtual Organisation (VO). However it is important to appreciate that what our system provides, is a way of using the relational model in a Grid environment and that we have *not* produced a general distributed RDBMS. All the producers of information are quite independent. It is relational in the sense that Producers announce what they have to publish via an SQL CREATE TABLE statement and publish with an SQL INSERT and that Consumers use an SQL SELECT to collect the information they need. For a more formal description of R-GMA see the forthcoming CoopIS paperCooke et al. (2003).

R-GMA is built using servlet technology and is being migrated rapidly to web services – specifically to fit into an OGSATuecke et al. (2002) framework.

## II Query types and Producer Types

We have so far defined not just a single Producer but five different types: a DataBaseProducer, a StreamProducer, a ResilientProducer, a LatestProducer and a CanonicalProducer. All appear to be Producers as seen by a Consumer - but they have different characteristics. The CanonicalProducer, though in some respects the most general, is somewhat different as there is no user interface to publish data via an SQL INSERT statement. Instead it triggers user code to answer an SQL query. The other Producers are all Insertable; this means that they all have an interface accepting an SQL INSERT statement.

The other producers are instantiated and given the description of the information they have to offer by an SQL CREATE TABLE statement and a WHERE clause expressing a predicate that is true for the table. Currently this is of the form WHERE (column\_1=value\_1 AND column\_2=value\_2 AND ...). To publish data, a method is invoked which takes the form of a normal SQL INSERT statement.

Three kinds of query are supported: History, Latest and Continuous. The history query might be seen as the more traditional one, where you want to make a query over some time period - including “all time”. The latest query is used to find the current value of something and a continuous query provides the client with all results matching the query as they are published. A continuous query is therefore acting as a filter on a published stream of data.

The DataBaseProducer supports history queries. It writes each record to an RDBMS. This is slow (compared to a StreamProducer) but it can handle joins. The StreamProducer supports continuous queries and writes information to a memory structure where it can be picked up by a Consumer. The ResilientStreamProducer is similar to the StreamProducer but information is backed up to disk so that no information is lost in the event of a system crash. The LatestProducer supports latest queries by holding only the latest records in an RDBMS.

Each record has a time stamp, one or more fields which define what is being measured (e.g. a hostname) and one or more fields which are the measurement (e.g. the 1 minute CPU load average). The time stamp and the defining fields are close to being a primary key - but as there is no way of knowing who is publishing what across the Grid, the concept of primary key (as something globally unique) makes no sense. The LatestProducer will replace an earlier record having the same defining fields, as long as the time stamp on the new record is more recent, or the same as the old one.

Producers, especially those using an RDBMS, may need cleaning from time to time. We provide a mechanism to specify those records of a table to delete by means of a user specified SQL WHERE clause which is executed at intervals which are also specified by the user. For example it might delete records more than a week old from some table or it may only hold the newest one hundred rows, or it might just keep one record from each day.

Another valuable component is the Archiver which is a combined Consumer-Producer. You just have to tell an Archiver what to collect and it does so on your behalf. An Archiver works by taking over control of an existing Producer and instantiating a Consumer for each table it is asked to archive. This Consumer then connects via the mediator to all suitable Producers and data starts streaming from those Producers, through the Archiver and into the new Producer. The inputs to an Archiver are always streams from a StreamProducer or a ResilientStreamProducer. It will re-publish to any kind of Insertable. This allows useful topologies of components to be constructed such as the one shown in Figure 3

This shows a number of StreamProducers (labelled SP) which is normally the entry point to R-GMA. There is then a layer of Archivers (A) publishing to another StreamProducer. Finally there is an Archiver to a LatestProducer (LP) and an Archiver to a DataBaseProducer (DP) to answer both Latest and History queries.

We intend to allow some kinds of producer to answer more than one kind of query - but for now we are keeping it simple.

## III Tools

There are a number of tools available to query R-GMA Producers. There is a command line tool, a Java graphical display tool, and the R-GMA Browser. The browser is accessible from a Web browser without any R-GMA installation. It offers a few custom queries, and makes it easy for you to write your own. A screen shot is shown in Fig 2.

The command line tool, which is written in Python, is the most powerful. It is designed to do simple things very easily - but if you want to carry out more complex operations you must code them yourself using one of the APIs. It supports one instance of each kind of producer and one Archiver at any one time. You can also find what tables exist, find details of a table and issue any kind of query.

## IV The registry and the mediator

The registry stores information about all producers currently available. Currently there is only one physical Registry per VO. This bottleneck and single point of failure is being eliminated. Code has been written to allow multiple copies of the registry to be maintained. Each one acts as master of the information which was originally stored in that Registry instance and has copies of the information from other Registry instances. Synchronisation is carried out frequently. Currently VOs are disjoint, we plan to allow information to be published to a set of VOs.

The mediator (which is hidden behind the Consumer interface) is the component which makes R-GMA easy to use. Producers are associated with views on a virtual data base. Currently views have the form:

> SELECT * FROM $`<`$table$`>`$ WHERE $`<`$predicate$`>`$

This view definition is stored in the Registry. When queries are posed, the Mediator uses the Registry to find the right Producers and then combines information from them.

## V Architecture

R-GMA is currently based on Servlet technology. Each component has the bulk of its implementation in a Servlet. Multiple APIs in Java, C++, C, Python and Perl are available to communicate with the servlets. The basic ones are the Java and C++ APIs which are completely written by hand. The C API calls the C++ and the Python and Perl are generated by SWIG. We make use of the Tomcat Servlet container. Most of the code is written in Java and is therefore highly portable. The only dependency on other EDG software components is in the security area.

Figure 4 shows the communication between the APIs and the Servlets. When a Producer is created its registration details are sent via the Producer Servlet to the Registry (Figure 4a). The Registry records details about the Producer, which include the description and view of the data published, *but not the data itself*. The description of the data is actually stored as a reference to a table in the Schema. In practise the Schema is co-located with the Registry. Then when the Producer publishes data, the data are transferred to a local Producer Servlet (Figure 4b).

When a Consumer is created its registration details are also sent to the Registry although this time via a Consumer Servlet (Figure 4c). The Registry records details about the type of data that the Consumer is interested in. The Registry then returns a list of Producers back to the Consumer Servlet that match the Consumers selection criteria.

The Consumer Servlet then contacts the relevant Producer Servlets to initiate transfer of data from the Producer Servlets to the Consumer Servlet as shown in Figures 4d-e.

The data are then available to the Consumer on the Consumer Servlet, which should be close in terms of the network to the Consumer (Figure 4f).

As details of the Consumers and their selection criteria are stored in the Registry, the Consumer Servlets are automatically notified when new Producers are registered that meet their selection criteria.

The system makes use of soft state registration to make it robust. Producers and Consumers both commit to communicate with their servlet within a certain time. A time stamp is stored in the Registry, and if nothing is heard by that time, the Producer or Consumer is unregistered. The Producer and Consumer servlets keep track of the last time they heard from their client, and ensure that the Registry time stamp is updated in good time.

## VI Applications of R-GMA

R-GMA has applications right across the Grid.

For example it is being used for network monitoring where the flexibility of the relational model offers a more natural description of the problem. The results of the monitoring are being used to compute the relative costs (in time) of moving data between two points within DataGrid to optimise use of resources.

CMSref (a), one of the forthcoming experiments at CERN has identified the need to monitor the large numbers of jobs that are being executed simultaneously at multiple remote sites. They have adapted their BOSS job submission and tracking system which previously wrote to a well known RDBMS to simply publish the job status information via R-GMATallini et al. (2003).

Some other applications are explained below.

### VI.1 MDS replacement

First it can be used as a replacement for MDSref (b). A small tool (GIN) has been written to invoke the MDS-like EDG info-providers and publish the information via R-GMA. The info-provider is a small script which can be invoked to produce information in LDIF format. All our information providers conform to the GLUE schemasref (c) Another tool (GOUT) is available to republish R-GMA data to an LDAP server for the benefit of legacy applications. However we expect that most applications will wish to benefit from the power of relational queries. GOUT is an Archiver with a Consumer which periodically publishes to an LDAP database. Both GIN and GOUT are driven by configuration files which define the mapping between the LDAP schema and the relational schema.

### VI.2 Service location and monitoring

We has defined a pair of tables: Service and ServiceStatus. This is a rather common pattern where some rapidly changing attributes have been separated off into a separate status table. In this case the person responsible for the provision of the service publishes its existence and how to contact it into the Service table. Each Service tuple includes the type of the service and a URI for the service where the hostname within the URI is where the serice is located. (Eventually these will all be URLs to contact the service)

Each service provider specifies a command (as a function of the service type) which can be run to obtain the ServiceStatus. This is invoked locally on each machine running a service. The information is then collected by an Archiver to a LatestProducer. So the Service table says what should exist and the ServiceStatus gives the current state Grid wide.

Finally we use Nagiosref (d), an open source host, service and network monitoring program, to display graphs showing the reliability of the various services. Nagios reconfigures itself periodically to look at the information provided by the known Services in the Service table and collects information on the Status by looking at the ServiceStatus information. Nagios is then able to issue warnings to sysadmins as appropriate. This is completely table driven using the information in these two tables.

### VI.3 Application monitoring of parallel applications

GRMBalaton et al. (2001) is an on-line monitoring tool for parallel applications executed in the grid environment (or in a cluster, or on a supercomputer). PROVE is an on-line trace visualisation tool for parallel/distributed message-passing applications executed in the grid environment. It processes trace data generated by GRM.

The Mercury monitorBalaton and Gombás (2003) is the monitoring system developed within the Gridlab project. The gridified version of GRM uses Mercury to transfer the large amount of trace data from the execution machines to the user’s machine. Mercury currently consists of local monitor (LM) services running on each execution machine and a main monitor service (MM) on the front-end-node of a cluster/supercomputer. Different clusters/supercomputers in the grid have their own independent Mercury installation and they work independently from each other.

When the application (instrumented with GRM calls) is submitted to the grid, the site for execution is chosen by a resource broker. The user (and GRM) does not know the site in advance. When the application is started, it registers in Mercury but GRM does not know where to connect, i.e. the address of the corresponding main monitor service running on the execution site.

To solve this problem, R-GMA is used as shown in Fig. 5. Applications are registered in R-GMA with their global job ID by the local resource management system (LRMS) and the corresponding Mercury monitor address, just before they are launched. GRM looks for the user’s application in R-GMA based on the global job ID. When it is found, the monitor address is used to establish the connection between GRM and Mercury. After that, streaming of trace data through Mercury can be started.

## VII Results so far

Unfortunately we have few results to offer at this stage. It has taken some time to get from the state of having something which passes all its unit tests (about 400 for the Java API) to a stable distributed system - which we think we now have. We have recently started running performance tests to understand the behaviour of the code. We have so far tested with many StreamProducers, and one Archiver feeding into a LatestProducer which is then queried to make sure that the Archiver is keeping up with the total flow of data. This showed up a few bottlenecks, but the biggest one was the I/O. To avoid this problem, new code is being developed to make use of the new java.nio package which offers non-blocking I/O. With this in place early measurements indicate that with Producers publishing data following the pattern expected of a “typical” site having an SE (Storage Element) and 3 CEs (Computing Elements) we will be able to support around 150 sites with this simple topology.

To achieve better performance we may need a layer of Archivers combining streams into bigger streams so as to limit the fan-in to any one node. The other way to obtain significantly better performance is not to attempt to get all the information into one place. As the mediator becomes more powerful, it will be able to make use of multiple LatestProducer archives, and carry out a distributed query over them. We hope to benefit from developments in OGSA-DAIref (e) in this area.

For testing our performance in a testbed we use both a “private” R-GMA testbed which is distributed over multiple sites and the main EDG development testbed. We try to test our software on the private testbed before passing it on. Consequently both testbeds are highly unstable: sites come and go and software is continuously updated. So the challenge is to make meaningful measurements on an ever changing system. Our approach is to monitor the Computing and Storage elements information by observing all the intermediate components. The mechanism does not rely upon configuration files giving all the expected components. Information on response times and availability and age of information at various points in the system is collected and published to a DataBaseProducer. Another program is being developed to try and make sense of this information and produce information each hour for the previous 24 hours. These results will in turn be published and probably fed into Nagios to help identify any trends graphically.

The effort involved in making meaningful measurements on such a system as R-GMA should not be underestimated!

## VIII Future of R-GMA

RGMA currently uses Servlet Technology for its underlying implementation. This means for example that a Producer servlet keeps track of the many Producers instances that may actually be running within this container. Developments over the last 1-2 years have highlighted the advancement and uptake of web services, indeed GGF has supported investigations and a proposed Specification (OGSI) looking into Grid Services. This effectively takes Grid requirements and concepts and specifies how web services can be used to achieve these requirements.

The Open Grid Services Architecture (OGSA) was proposed within the GGF for developing a Grid environment based upon Web Services and this has gradually received acceptance within the Grid Community.

OGSI builds on top of web services standards and defines a ’Grid service’ as Web services that must implement a mandatory interface (GridService) and may implement additional ones. Grid services that conform to the OGSI specification can be invoked by any client or any other Grid service that follows the conventions, subject to policy and compatible protocol bindings. Now that OGSI is maturing with version 1.0 of the specification nearing its final release, we feel the time is right to start moving in this direction.

To this end we are starting to move our schema and registry towards Web Services which will work within an OGSA environment.

Using OGSI factories for creating instances instead of servlets provide easier lifetime management, identity tracking and state management. Initially the interfaces for R-GMA Grid services are wrapping the classes used within the existing servlets, so as to maintain backward compatibility and evolve the two versions in parallel.

## IX Conclusion

We have a useful architecture and an effective implementation with a number of components which work well together. We expect that R-GMA will have a long, happy and useful life, both in its current form and when reincarnated within an OGSA framework. For more details of R-GMA, please see: http://hepunx.rl.ac.uk/edg/wp3/ or in the near future: http://www.r-gma.org/.

###### Acknowledgements.

We wish to thank our patient users, the EU and our national funding agencies.


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# Magnetic moments of exotic pentaquarks in the chiral quark-soliton model

## Acknowledgments

H.-Ch.K is grateful to J.K. Ahn (LEPS collaboration), K. Goeke, A. Hosaka, M.V. Polyakov and I.K. Yoo (NA49 collaboration) for valuable discussions. The present work is supported by the KOSEF grant R01-2001-00014 (H.-Ch.K.) and by the Polish State Committee for Scientific Research under grant 2 P03B 043 24 (M.P.). This manuscript has been authored under Contract No. DE-AC02-98CH10886 with the U. S. Department of Eneregy.