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本文采用分子动力学方法,对金属间化合物Ni3Al中的点缺陷进行了计算机模拟研究,其中原子间相互作用势采用F-S多体势。通过计算Ni3Al中各种构型的空位团的形成能及结合能,进而分析比较各种构型的空位团的稳定性以及热平衡时的数量,总结了Ni3Al中空位的聚集规律。
In this paper, the molecular dynamics method was used to study the point defects in the intermetallic compound Ni3Al. The interaction potential between atoms was F-S multi-body potential. By calculating the formation energies and binding energies of vacancies of various configurations in Ni3Al, the stability of vacancies in various configurations and the number of thermal equilibrium are analyzed and compared, and the aggregation rules of vacancies in Ni3Al are summarized.