Ni中空位的计算机模拟  

Computer Simulation of Vacancies in Ni

作　　者：高飞[1] 赖文生[1] 王天民[1] 

机构地区：[1]兰州大学材料科学系,兰州730000

出　　处：《兰州大学学报（自然科学版）》1993年第1期54-59,共6页Journal of Lanzhou University(Natural Sciences)

基　　金：国家自然科学基金

摘　　要：本文采用嵌入原子臭型的原子势,用分子动力学方法对纯 Ni 中单空位和双空位进行了计算机模拟实验.计算出单空位的形成能和迁移激活能分别为1.68eV 和1.14eV,双空位的结合能和迁移激活能分别为0.34eV 和0.64eV.发现单空位最近邻原子向着空位中心驰豫最近邻原子距离的0.324%,第二近邻原子背向空位中心驰豫0.381%,第三近邻原子向空位中心驰豫0.036%同时,详细分析了双空位近邻原子的位移场.本文所得的结果与实验数据符合相当好.In this paper,the molecular dynamics is used to simulate mono-vacancyand divacancy in Ni with the embedded atom method.Calculated formationenergy and migration energy of mono-vacancy are 1.68 eV and 1.14 eVrespectively,and binding energy and migration energy of divacancy are0.34 eV and 0.64 eV respectively.It is found that the nearest-neighboratoms of mono-vaeancy relax inwards by 0.324% of the distance betweennearest neighbor atoms,the second neighbor atoms relax 0.381% outwardsand the third neighbor atoms relex 0.036% inwards.Meanwhile,thedisplacement fields of the neighbor atoms of divacancy are analysed indetail.The results are found to be in excellent agreement with theexperimental measurements.

关 键 词：镍 激化能 计算机模拟 空位 

分 类 号：TL341[核科学技术—核技术及应用]