Cu_3Au与Au_3Cu中点缺陷的分子动力学研究兼论L1_2型合金点缺陷的性质

MOLECULAR DYNAMICS STUDIES FOR POINT DEFECTS IN Cu 3Au AND Au 3Cu AND POINT DEFECT PROPERTIES OF ALLOYS WITH L1 2 STRUCTURE

讨论了Ｌ１２型合金中点缺陷的各种可能构型，然后运用分子动力学的方法，采用由Ａｃｋｌａｎｄ等提出的ＣｕＡｕ体系的多体势函数，计算了具有Ｌ１２结构的Ｃｕ３Ａｕ与Ａｕ３Ｃｕ中点缺陷的构型、形成能及缺陷体积。

Abstract The possible point defect configurations in alloys with L1 2 structure were given and the formation energies,stable configurations and volumes of point defects in Cu 3Au and Au 3Cu were calculated by using the molecular dynamics methods and the many body potentials proposed by G.J.Ackland and V.Vitek.In addition,we also discussed the point defect properties of L1 2 structured alloy.