作者
Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
发表日期
2007/7/26
期刊
Physical Review B
卷号
76
期号
2
页码范围
024309
出版商
American Physical Society
简介
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 /atom in the free energies. Phonon dispersion relations, Grüneisen 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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