嵌入原子势计算FCC金属的声子谱与表面驰豫

计算物理 ›› 1999, Vol. 16 ›› Issue (2): 128-134.

嵌入原子势计算FCC金属的声子谱与表面驰豫

蔡军^1,2, 刘绍军¹, 叶亦英³, 王仁卉²

1. 北京师范大学物理系, 100875;
2. 武汉大学物理系, 430072;
3. 武汉大学测试中心, 430072

收稿日期:1997-11-25 修回日期:1998-05-05 出版日期:1999-03-25 发布日期:1999-03-25
作者简介:蔡军,男,34,副教授,博士
基金资助:
国家自然科学基金部分资助

Phonon dispersion and surface relaxation for fcc metals: an analytical embedded atom potential calculations

Cai Jun^1,2, Liu Shaojun¹, Ye Yiying³, Wang Renhui²

1. Department of Physics, Beijing Normal University, 100875;
2. Department of Physics, Wuhan University, 430072;
3. The Centre of Instrumental Analysis, Wuhan University, 430072

Received:1997-11-25 Revised:1998-05-05 Online:1999-03-25 Published:1999-03-25

摘要/Abstract

摘要： 给出了一个简单解析的嵌入原子势模型。该模型被用于计算FCC金属的声子谱、表面能、表面驰豫、结构稳定性和总能曲线,计算结果与实验及更高水平的计算结果进行了比较。

关键词: 嵌入原子势, 声子谱, 表面驰豫, FCC金属

Abstract: A simple analytical embedded atom potential model is developed.The potential is used to calculate phonon dispersions,surface energies,surface relaxation,structure stability,and total energy curve of fcc metals:Al,Ag,Au,Cu,Ni,Pt,Pd.The results are in agreement with the experiments or the first principle calculations.In additions,compared with the previous non analytical potentials,this simple analytical form can make calculations more convenient and more efficient.

Key words: embedded atom potential, phonon dispersion, surface relaxion, fcc metals

中图分类号:

O484

蔡军, 刘绍军, 叶亦英, 王仁卉. 嵌入原子势计算FCC金属的声子谱与表面驰豫[J]. 计算物理, 1999, 16(2): 128-134.

Cai Jun, Liu Shaojun, Ye Yiying, Wang Renhui. Phonon dispersion and surface relaxation for fcc metals: an analytical embedded atom potential calculations[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1999, 16(2): 128-134.

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