中国物理B ›› 2006, Vol. 15 ›› Issue (9): 2108-2113.doi: 10.1088/1009-1963/15/9/034

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Calculation of phonon spectrum for noble metals by modified analytic embedded atom method (MAEAM)

张晓军1, 张建民1, 徐可为2   

  1. (1)College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; (2)State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, China
  • 收稿日期:2006-01-25 修回日期:2006-05-09 出版日期:2006-09-20 发布日期:2006-09-20
  • 基金资助:
    Project supported by the State Key Program of Basic Research of China (Grant No 2004CB619302) and the National Natural \linebreak \makebox[1.6mm]{}Science Foundation of China (Grant No 50271038).

Calculation of phonon spectrum for noble metals by modified analytic embedded atom method (MAEAM)

Zhang Xiao-Jun(张晓军)a), Zhang Jian-Min(张建民)a)†, and Xu Ke-Wei(徐可为)b)   

  1. a College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; b State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, China
  • Received:2006-01-25 Revised:2006-05-09 Online:2006-09-20 Published:2006-09-20
  • Supported by:
    Project supported by the State Key Program of Basic Research of China (Grant No 2004CB619302) and the National Natural \linebreak \makebox[1.6mm]{}Science Foundation of China (Grant No 50271038).

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摘要： In the harmonic approximation, the atomic force constants are derived and the phonon dispersion curves along four major symmetry directions [00$\zeta $], [0$\zeta \zeta $], [$\zeta \zeta \zeta $] and [0$\zeta $1] (or $\De $, $\Si $, $\La $ and $Z$ in group-theory notation) are calculated for four noble metals Cu, Ag, Au and Pt by combining the modified analytic embedded atom method (MAEAM) with the theory of lattice dynamics. A good agreement between calculations and measurements, especially for lower frequencies, shows that the MAEAM provides a reasonable description of lattice dynamics in noble metals.

关键词: noble metals, lattice dynamics, MAEAM

Abstract: In the harmonic approximation, the atomic force constants are derived and the phonon dispersion curves along four major symmetry directions [00$\zeta $], [0$\zeta \zeta $], [$\zeta \zeta \zeta $] and [0$\zeta $1] (or $\varDelta $, $\varSigma$, $\varLambda $ and $Z$ in group-theory notation) are calculated for four noble metals Cu, Ag, Au and Pt by combining the modified analytic embedded atom method (MAEAM) with the theory of lattice dynamics. A good agreement between calculations and measurements, especially for lower frequencies, shows that the MAEAM provides a reasonable description of lattice dynamics in noble metals.

Key words: noble metals, lattice dynamics, MAEAM

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

  • 63.20.D-
62.20.M- (Structural failure of materials) 81.40.Np (Fatigue, corrosion fatigue, embrittlement, cracking, fracture, and failure) 65.40.-b (Thermal properties of crystalline solids)