利用嵌入原子类型的势函数，通过分子动力学方法计算了Ｂ２结构标准化学计量比ＮｉＡｌ合金的四个低指数晶面在６种温度时的表面能．计算结果表明，表面能随温度的升高呈增加趋势；最密排面的表面能最低；一些表面在高温下发生了重构或成分偏析等表面反应．用类似方法计算了ｆｃｃ结构Ｎｉ的表面能，计算结果与已知实验研究基本一致． Using the potential function of embedded atomic type, the surface energies of the four low index planes of B2 stoichiometric NiAl alloy at six temperatures were calculated by molecular dynamics method. The calculated results show that the surface energy increases with the increase of temperature, the surface density of the most dense surface is the lowest, and some surfaces undergo surface reactions such as reconstruction or segregation at high temperature. The surface energies of fcc structure Ni were calculated in a similar way, and the calculated results are basically consistent with the known experimental studies.