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

作　　者：张晓军 陈长乐 凤飞龙 

机构地区：[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

出　　处：《Chinese Physics B》2013年第9期520-524,共5页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 61078057 and 11204227);the Scientific Research Program of Education Department of Shaanxi Province, China (Grant No. 12JK0958)

摘　　要：By using the Born-von Kfirmfin 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 oft-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.By using the Born-von Kfirmfin 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 oft-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.

关 键 词：phonon dispersion high pressure SIMULATION modified analytic embedded atom method 

分 类 号：O562[理学—原子与分子物理]