First-Principles-Based Thermodynamic Description of Solid Copper Using the Tight-Binding Approach
材料科学
2009-11-07 v1
摘要
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion and the free energy are calculated in the quasi-harmonic approximation. The resulting thermal expansion, the temperature- and volume-dependence of the elastic constants, the Debye temperature, and the Gruneisen parameter are compared with available experimental data.
引用
@article{arxiv.cond-mat/0201141,
title = {First-Principles-Based Thermodynamic Description of Solid Copper Using the Tight-Binding Approach},
author = {Sven P. Rudin and M. D. Jones and C. W. Greeff and R. C. Albers},
journal= {arXiv preprint arXiv:cond-mat/0201141},
year = {2009}
}
备注
submitted to Physical Review B