Calculated thermal properties of metals

TLDR

First‑principles electronic‑structure calculations combined with a Debye lattice model are used to compute Debye temperatures, Grüneisen constants, and free‑energy‑minimized lattice separations, yielding temperature‑dependent lattice constants and thermal expansion coefficients for 14 nonmagnetic cubic 4d transition‑metal metals. The resulting cohesive energies, equilibrium lattice spacings, bulk moduli, Debye temperatures, Grüneisen constants, and thermal expansion coefficients agree well with experimental measurements.

Abstract

The thermal properties of the 14 nonmagnetic cubic metals through the 4d transition series are derived from first-principles electronic-structure calculations coupled with a Debye treatment of the vibrating lattice. Debye temperatures and Gr\"uneisen constants are derived from an analysis of the compressional characteristics of rigid-lattice binding curves and are used to define the contribution of the lattice vibrations to the free energy. A minimization of the resulting free energy with respect to volume yields temperature-dependent lattice separations and coefficients of thermal expansion. Theoretical values of cohesive energies, equilibrium lattice separations, bulk moduli, Debye temperatures, Gr\"uneisen constants, and coefficients of thermal expansion are derived directly from computed electronic-structure results. Good agreement with experiment is found for all computed quantities.