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DOI:
工程科学与技术:2007,39(5):106-110
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金弹性性质压力效应的分子动力学模拟
(四川大学 材料科学与工程学院,四川 成都610064)
Molecular Dynamics Simulation for the Pressure Effect on Elastic Properties of Au
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投稿时间:2007-03-30    
中文摘要: 基于Mei的势函数,在0~100 GPa范围内对金的弹性性质进行了分子动力学计算。通过拟合Birch Murnaghan 方程得到体变模量对压力的导数B0′=5.3。计算表明,加压后金的强度和刚性增强;Zener比值随压力增大而减小,但在所考察压力范围内,金仍然保持着较大的弹性各向异性;声学各向因子随压力不敏感,因而沿[100]和[111]方向传播的弹性纵波波速之比无显著变化。
中文关键词: 分子动力学  Au  弹性性质  压力效应
Abstract:Based on Mei’s potential function, the pressure effect on elastic properties of Au are calculated by molecular dynamics method in the pressure range of 0~100 GPa. By fitting the Birch-Murnaghan equation of state, the pressure derivative of bulk modulus B0′ was obtained of 5.3. The calculation shows that the strength and rigidity of Au are enhanced by compression. The Zener anisotropy factor decreases with pressure, but within the considered range of pressure, elastic anisotropy still keeps large. The acoustic anisotropy factor is not sensitive to pressure, which means that the ratio of two longitudinal elastic wave velocities propagating along [100] and [111] direction is almost unchange.
文章编号:20070521     中图分类号:    文献标志码:
基金项目:四川省教育厅科研基金青年资助项目(2006B036)
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引用文本:
谢林华,朱世富.金弹性性质压力效应的分子动力学模拟[J].工程科学与技术,2007,39(5):106-110.
.Molecular Dynamics Simulation for the Pressure Effect on Elastic Properties of Au[J].Advanced Engineering Sciences,2007,39(5):106-110.