Volume variation of Gruneisen parameters offcc transition metals

Abstract

The volume variation of the Gruneisen parameters of ten fcc transition metals, up to 40% compression, has been studied on the basis of a model approach proposed by Antonov et al. The results are reasonably good for six metals except for Rh, Ag, Au and Ni when compared with available experimental and other theoretical values. The model requires an appropriate modification for Rh, Ag, Au and Ni.

Vibrational and thermodynamic properties of metals from a model embedded-atom potential

“…For Ni the calculated value increases from 1.5 at room temperature to 1.8 at 1200 K, comparing favorably with the experimental room temperature value 1.7 [62]. Calculated and experimental [62] room temperature values for Pd are 1.75 and 2.2, and for Pt they are 2.6 and 2.7, respectively. Finally, we study the Debye temperature and its temperature-dependence.…”

“…For Ag the calculated value increases from 1.5 at 300 K to 1.95 at 1200 K. The experimental value at room temperature is 2.3 [47]. For Au calculated and experimental [62] values at room temperature are 2.9 and 3.0, respectively. For Ni the calculated value increases from 1.5 at room temperature to 1.8 at 1200 K, comparing favorably with the experimental room temperature value 1.7 [62].…”

“…For Au calculated and experimental [62] values at room temperature are 2.9 and 3.0, respectively. For Ni the calculated value increases from 1.5 at room temperature to 1.8 at 1200 K, comparing favorably with the experimental room temperature value 1.7 [62]. Calculated and experimental [62] room temperature values for Pd are 1.75 and 2.2, and for Pt they are 2.6 and 2.7, respectively.…”

Molecular dynamics simulations of the Debye-Waller effect in shocked copper

“…11,12 More generally, the Grüneisen parameter can be expressed as a power of the volume. Pandya et al 13 used a theoretical model based in perturbation theory taking into account terms due to the atomic orbitals of the material. Ramakrishnan et al 14 gave an empirical result based on measuring how the temperature of a sample is affected by adiabatic pressure changes.…”

“…with the following values of ⌫ 0 and q for copper: ͑⌫ 0 = 1.98, q = 1.0͒, 11,12 ͑⌫ 0 = 1.93, q = 1.085͒, 13 and ͑⌫ 0 = 2.008, q = 1.33͒. 14 The fourth model which we shall consider is that provided by Walsh et al, 15 who used experimental Hugoniot data in conjunction with the Mie-Grüneisen equation of state to deduce a polynomial fit for the Grüneisen parameter as a function of volume,…”