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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,并进一步讨论了目前研究较为深入的L12型金属间化合物中点缺陷的性质The possible point defect configurations in alloys with L12 structure were given and the formation energies,stable configurations and volumes of point defects in Cu3Au and Au3Cu 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 L12 structured alloy.







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