Cr中SIA辐照损伤的改进分析型嵌入原子法的分析

Analysis of SIA Radiation Damage for Cr by Modified Analytical Embedded-Atom Method

将MAEAM和MD模拟方法相结合,从原子尺度上研究Cr中哑铃(dumbbell)间隙的稳定结构,获得了哑铃SIA在(001)和(110)表面的能量E,并计算了Cr中(110)和(111)哑铃SIA的形成能。结果表明:SIA处于Cr(001)和(110)面时,(110)哑铃SIA结构最为稳定;形成能的结果与用第一原理和其他的理论或实验方法获得的结果基本一致。

From the atomic scale,dumbbell self-interstitial stable structure of Cr have been simulated and calculated by using the MAEAM and MD.The energies of the dumbbell SIA located in the（001） and（110） surface are attained,and the formation energy of the dummbell SIA is simulated.The results show that the（110） dumbbell SIA stable structure in the（001） and（110） surface of Cr which have the lowest energies will be the most stable,which is consistent with the Ab initio calculation and other theory or experimental methods results.