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简述了目前金属间化合物计算机模拟常用的第一原理方法和嵌入原子方法模型结合的分子动力学方法。综述了近年来金属间化合物晶体缺陷结构方面的计算机模拟研究成果。
The molecular dynamics method combined with the first principle method and the embedded atomic method commonly used in the computer simulation of intermetallic compounds is briefly introduced. In this paper, the results of computer simulation on the structural defects of intermetallic compounds in recent years are reviewed.