中国物理B ›› 2013, Vol. 22 ›› Issue (9): 96301-096301.doi: 10.1088/1674-1056/22/9/096301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

张晓军a b, 陈长乐a, 凤飞龙b   

  1. a Shaanxi Key Laboratory of Condensed Matter Structures and Properties and Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education, Northwestern Polytechnical University, Xi’an 710072, China;
    b School of Science, Xi’an Polytechnic University, Xi’an 710048, China
  • 收稿日期:2012-12-21 修回日期:2013-04-21 出版日期:2013-07-26 发布日期:2013-07-26
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 61078057 and 11204227) and the Scientific Research Program of Education Department of Shaanxi Province, China (Grant No. 12JK0958).

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

Zhang Xiao-Jun (张晓军)a b, Chen Chang-Le (陈长乐)a, Feng Fei-Long (凤飞龙)b   

  1. a Shaanxi Key Laboratory of Condensed Matter Structures and Properties and Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education, Northwestern Polytechnical University, Xi’an 710072, China;
    b School of Science, Xi’an Polytechnic University, Xi’an 710048, China
  • Received:2012-12-21 Revised:2013-04-21 Online:2013-07-26 Published:2013-07-26
  • Contact: Chen Chang-Le E-mail:chenchl@nwpu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 61078057 and 11204227) and the Scientific Research Program of Education Department of Shaanxi Province, China (Grant No. 12JK0958).

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摘要： By using the Born-von Kármán 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.

关键词: phonon dispersion, high pressure, simulation, modified analytic embedded atom method

Abstract: By using the Born-von Kármán 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.

Key words: phonon dispersion, high pressure, simulation, modified analytic embedded atom method

中图分类号:  (Phonon states and bands, normal modes, and phonon dispersion)

  • 63.20.D-
62.50.-p (High-pressure effects in solids and liquids) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 12.39.Pn (Potential models)