High-pressure Debye-Waller and Grueneisen parameters of Au and Cu

Details High-pressure Debye-Waller and Grueneisen parameters of Au and Cu High-pressure Debye-Waller and Grueneisen parameters of Au and Cu

2003-07-30

arxiv.org/abs/cond-mat/0307750v1

AIP Conference Proceedings 706 (2004) 65-68 (4 pages)

Physics

Condensed Matter

Materials Science

4 pages, 2 figures to appear in the proceedings of the 13th APS Topical Conference on Shock Compression of Condensed Matter (s

Scientific paper

10.1063/1.1780185

The lattice vibrations are determined in the quasi-harmonic approximation for elemental Au and Cu to twice their normal density by first-principles electronic band-structure calculations. It is found for these materials that the important moments of the phonon density of states can be obtained to high accuracy from short-ranged force constant models. We discuss the implications for the Grueneisen parameters on the basis of calculated phonon moments and their approximations by using bulk moduli and Debye-Waller factors.

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