High-pressure phonon dispersion of copper by using the modified analytic embedded atom method

被引：0

作者：

张晓军 ^{[1
,2
]}

陈长乐 ^{[1
]}

凤飞龙 ^{[2
]}

机构：

[1] Shaanxi Key Laboratory of Condensed Matter Structures and Properties and Key Laboratory of Space Applied Physics and Chemistry,Ministry of Education,Northwestern Polytechnical University

[2] School of Science,Xi'an Polytechnic University

来源：

Chinese Physics B | 2013年 / 22卷 / 09期

基金：

中国国家自然科学基金;

关键词：

phonon dispersion; high pressure; simulation; modified analytic embedded atom method;

D O I：

暂无

中图分类号：

O562 [原子物理学];

学科分类号：

070203 ; 1406 ;

摘要：

By using the Born-von Krmn theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero pressure along three high symmetry directions and four off-symmetry directions, and then simulate the phonon dispersion curves of Cu at high pressures of 50, 100, and 150 GPa. The results show that the shapes of dispersion curves at high pressures are very similar to that at zero pressure. All the vibration frequencies of Cu in all vibration branches at high pressures are larger than the results at zero pressure, and increase correspondingly as pressure reaches 50, 100, and 150 GPa sequentially. Moreover, on the basis of phonon dispersion, we calculate the values of specific heat of Cu at different pressures. The prediction of thermodynamic quantities lays a significant foundation for guiding and judging experiments of thermodynamic properties of solids under high pressures.

引用

页码：524 / 528

页数：5