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采用F-S多体势形式,拟合了B_2型有序金属间化合物高温合金NiAl的势参数.并利用Rose等提出的经验P-V关系,对势函数进行了进一步修正.作为对势函数的验证和应用,运用分子动力学方法,计算了NiAl合金中点缺陷的性质.
The FS multi-body potential form was used to fit the potential parameters of the NiAl alloy of B 2 -type ordered intermetallic compound superalloy. The potential function was further modified by the empirical PV relationship proposed by Rose et al. The verification and application of the potential function , The molecular dynamics method was used to calculate the properties of point defects in NiAl alloy.