摘要
运用基于分子间相互作用及Y.Mishin的EAM势,计算得到铜的空位形成能为1.272 eV与实验值符合.对5×5×5、6×6×6、7×7×7、8×8×8各失去一个原子的4种含有不同空位浓度的点缺陷铜系统的弹性系数进行了模拟,并对同一浓度的缺陷晶体在0-35 GPa压强范围内的弹性系数进行了计算,发现空位浓度的提高降低了铜的弹性系数,而压强的增大使得缺陷系统的弹性系数越接近相同压强完整晶体的弹性系数.
Molecular dynamics method and EAM potential are used to simulate the effect of vacancy concentration on elastic constants of Copper under high pressures. Vacancy formation energy is obtained to be 1. 272eV, which is consistent with experimental data. Elastic constants of four systems in different vacancy concentration and under high pressures ranging 0 to 35GPa have been simulated. It is found that the elastic constants decrease with the increasing of vacancy concentration, and that the higher the pressure, the closer the elastic constants of point defect system is to those of the perfect crystal system.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2007年第6期751-754,共4页
Journal of Sichuan Normal University（Natural Science）
基金
四川省教育厅自然科学重点基金资助项目
关键词
分子动力学
空位浓度
点缺陷
弹性系数
EAM势
Molecular dynamics
Vacancy concentration
Point defect
Elastic constants
EAM potential
