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)
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
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.
Received: 25 January 2006
Revised: 09 May 2006
Accepted manuscript online:
PACS:
63.20.D-
(Phonon states and bands, normal modes, and phonon dispersion)
Fund: 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).
Cite this article:
Zhang Xiao-Jun(张晓军), Zhang Jian-Min(张建民), and Xu Ke-Wei(徐可为) Calculation of phonon spectrum for noble metals by modified analytic embedded atom method (MAEAM) 2006 Chinese Physics 15 2108
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