晶体非线弹性变形的原子级模拟研究  

The nonlinear elastic behavior of crystalline solids:An atomistic simulation study

作　　者：文玉华[1,2] 张杨[2] 朱梓忠[2] 

机构地区：[1]兰州理工大学甘肃省有色金属新材料国家重点实验室,兰州730050 [2]厦门大学物理系,厦门大学理论物理与天体物理研究所,厦门361005

出　　处：《物理学报》2008年第3期1834-1839,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10702056);兰州理工大学甘肃省有色金属新材料国家重点实验室资助的课题~~

摘　　要：采用分子静力学结合量子修正Sutten-Chen型多体势研究了Ni单晶体在受单向拉伸和压缩载荷作用下的弹性响应.考虑了三种加载方式,即[001],[011]和[111]单向加载.模拟的结果表明:晶体在[011]单向加载下的弹性变形表现出强烈的非线性效应,然而沿[001]和[111]单向加载时,它的横向变形表现为各向同性.进一步讨论了杨氏模量和泊松比与应变的关系,并和第一性原理计算的结果做了比较.In this paper, we employ molecular static approach with quantum corrected Sutten-Chen many-body potential to study the elastic responses of nickel monocrystal subjected to uniaxial tensile and compressive loading, and consider three different loadings, i.e., the [001], [011] and [ 111] loding. The simulated results show that strong nonlinear effects are found in the elastic behavior of monocrystal under the [011] loading, while the lateral deformations are essentially isotropic under [ 100] and [ 111 ] loadings. The further discussions are focused on the dependence of the Young＇ s moduli and Poisson＇ s ratios on the applied strain, and a brief comparison with first-principles calculations is also presented.

关 键 词：晶体 弹性变形 分子静力学 原子级模拟 

分 类 号：O733[理学—晶体学]