QUASI-HARMONIC LATTICE-DYNAMICS OF NOBLE-METALS

被引：10

作者：

BARRERA, GD

BATANA, A

机构：

[1] Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Pab. 2 Ciudad Universitaria

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 14期

关键词：

D O I：

10.1103/PhysRevB.47.8588

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

To study the thermal expansion of fcc metals we propose an interatomic potential that considers both two- and three-body uncoupled forces that allows for the separate evaluation of both contributions. The aim was to develop a simple model that can explain a broad spectrum of lattice properties. This was satisfied by a model with only four independent parameters that are fitted to the experimental values of the second-order elastic constants and the Gruneisen function for T --> infinity. We calculate the dispersion curves, the second- and third-order elastic constants, and the temperature dependence of both the heat capacity and the Gruneisen function and compare with experimental data. We also analyze the contribution of each normal mode through its angular frequency and its Gruneisen parameter.

引用

页码：8588 / 8593

页数：6

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