Equation of state and thermodynamics of FCC transition metals: a pseudopotential approach.

Antonov V.N., Milman V.Yu., Nemoshkalenko V.V., Zhalko-Titarenko A.V.

A simple pseudopotential model is used for the calculation of the phonon spectra at the equilibrium volume and under pressure. The model is based on the second-order perturbation theory with the local pseudopotential acting on the s electrons while the d electrons contribution is simulated by the repulsive Born-Mayer interatomic potential. Pressure influence on the lattice properties was studied for small compressions (mode Gruneisen parameters) as well as for ultrahigh pressure (equation of state up to 1 TPa). Results of the lattice dynamics calculations were used for determining temperature dependence of the lattice heat capacity and of the macroscopic Gruneisen parameter. The Kohn anomaly at the small wave vectors obtained previously in palladium, platinum and rhodium affects strongly the temperature dependence at low temperature.

Zeitschrift fur Physik B - Condensed Matter, 79 233-9, 1990.

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