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利用ＥＡＭ势函数对ＮｉＡｌ中〈１００〉，〈１１０〉刃位错和〈１００〉螺位错的位错核心结构及〈１００〉刃位错与点缺陷的交互作用进行了模拟研究．结果表明：〈１００〉刃位错在（００１）面沿［１１０］和［１１０］方向扩展，呈“蝶形”结构；而〈１００〉刃位错在｛１１０｝滑移面上位错核心结构更为紧凑，位错扩展现象不明显．这和试验中观察到的ＮｉＡｌ中位错进行〈１００〉｛１１０｝滑移，而非〈１００〉｛００１｝滑移的结果相一致．〈１１０〉位错在（００１）面沿［１１０］和［１１０］方向也有所扩展，但同〈００１〉位错相比，沿［１１０］方向位错核心扩展的宽度更大，由位错应力场导致的原子位移也更明显．通过模拟还发现〈１００〉螺位错、〈１００〉刃位错、〈１１０〉刃位错在滑移面内均无位错的分解现象．〈１００〉刃位错和点缺陷的交互作用模拟结果表明：在位错核心附近引入点缺陷列对位错核心结构的轮廓影响不明显，说明难以通过引入点缺陷，局部改变有序度的方法来影响位错核心结构
The EAM potential function was used to simulate the dislocation core structure of <100>, <110> edge dislocations and <100> dislocations and <100> edge dislocations and point defects in NiAl. The results show that the <100> edge dislocation propagates in the direction of [110] and [110] along the (001) plane and has a “butterfly” structure. The dislocation core structure of the <100> More compact, dislocation expansion phenomenon is not obvious. This is in agreement with the observed <100> {110} slip of dislocations in NiAl, but not <100> {001} slip. The <110> dislocation also extends along the [110] and [110] directions on the (001) plane. However, as compared to the <001> dislocation, the dislocations extend more along the [110] The displacement of atoms caused by stress field is also more obvious. It is also found by simulation that there are no dislocation dislocations in <100> screw dislocation, <100> dislocation, and <110> dislocations in the slip plane. The simulation results of <100> edge dislocation and point defect interaction show that the introduction of point defect column near the dislocation core has no obvious effect on the outline of the dislocation core structure, indicating that it is difficult to introduce point defects and locally change the degree of order To influence the dislocation core structure