Abstract
Thermal properties of an extensive set of fcc metals (Al, Pb, Cu, Ag, Au, Pd, Pt, Rh, and Ir) have been studied using density-functional theory in combination with the quasiharmonic approximation. Systematic convergence checks have been performed to ensure an accuracy greater than $1\phantom{\rule{0.3em}{0ex}}\mathrm{meV}$/atom in the free energies. Phonon dispersion relations, Gr\uneisen parameters, free energies, thermal expansions, and heat capacities have been calculated for the two popular exchange-correlation functionals: Local density approximation and Perdew-Burke-Ernzerhof generalized gradient approximation [Phys. Rev. Lett. 77, 3865 (1996)]. The results are found to be in excellent agreement with both experimental and CALPHAD data.
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