Jj. Xie et al., Thermodynamic properties and lattice dynamics of silver at high pressure: a first-principles study, PHIL MAG B, 79(6), 1999, pp. 911-919
The pressure dependence of the thermodynamic properties of silver is calcul
ated in the quasiharmonic approximation using the ab initio pseudopotential
plane-wave method and the density-functional perturbation theory. At a giv
en temperature and pressure, the thermodynamic equilibrium volume of the cr
ystal is obtained from the first-principles P-V-T equation of state which i
s constructed from the Helmholtz free energy. The calculated thermal quanti
ties such as the equilibrium volume, thermal expansion coefficient, bulk mo
dulus, and heat capacity are in good agreement with available experimental
data in a wide range of temperatures and pressures. We also present the pho
non dispersion and the phonon density of states under different pressures.