采用微观相场方法，模拟研究了化学计量比为 Ni75Al25?xFex(x=0,5~10)系列合金在时效温度为1273 K 时的原子占位情况。通过该方法，定量计算了 L12-Ni3(Al1?xFex)沉淀相中各原子的占位几率(SOP)，并获得了其随 Fe含量变化的动态响应规律。研究结果表明：随着 Fe 浓度的增加，Fe 原子优先占据 B 格点位置(FCC 结构的角位)，且其原子占位几率数值逐渐增高；Al 原子在 B 格点位置的占位几率则明显降低。同时，在 L12相沉淀过程中出现了 AlNi 和 FeNi 反位现象；且随着 Fe 含量的升高，AlNi 和 FeNi 原子反位的形成将会变得更加容易。原子占位几率的瞬时动态演化早在 L12相长大的初期阶段就已完成。
Microscopic phase-field method was used to simulate the site occupation of a series of alloys with a stoichiometric composition of Ni75Al25?xFex (x=0, 5?10) aged at 1273 K. With the change of Fe content, quantitative calculations were made on each atomic site occupation probability (SOP) in L12-Ni3 (Al1?xFex), so as to find out the dynamic response law. The result of the study shows that, with the increase of Fe content, the Fe atom preferentially occupies the B sites (corner sites of FCC) with its SOP value being increased gradually, and the SOP of the Al atom on the B sites is greatly decreased. Meanwhile, AlNi and FeNi anti-sites form in the precipitation of L12 phase. Moreover, with the increase of Fe content, the formation of AlNi and FeNi anti-sites becomes much easier. In addition, it has been found that the instantaneous dynamic evolution of the atomic SOP is completed at the early stage of the growth of L12 phases.
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