基于微观相场模型和微观弹性理论,对Ni75Al15Mn10合金γ′相沉淀过程以及原子占位进行了原子层面的计算机模拟。结果表明:合金在1273K进行时效,沉淀早期先析出L10结构,之后随着有序度的增加,逐渐转变为L12结构;原子的有序化早于成分簇聚,γ′相的沉淀机制为等成分有序化+失稳分解的混合机制;γ′有序相的体积分数比γ无序相小,且γ′和γ相的体积分数比值约为60%;Al原子主要占据β格点(γ′相顶角位置),αⅡ和αⅠ格点主要由Mn原子占据,且在αⅡ格点占位几率高于αⅠ格点,Mn原子主要占据Ni位,形成的γ′相为单一的(Ni,Mn)3Al相。
Based on the microscopic phase-field kinetic model and the microelasticity theory, the precipitation process and the atomic site occupation of γ′ phase of Ni75Al15Mn10 alloy were simulated. The results indicate that when the alloy is aged at 1273 K, L10 phase is formed firstly, and then gradually transformed into L12 phase with the development of the long range order parameter at the initial precipitation stage. Atomic ordering precedes compositional clustering, and γ′ phase precipitation is of the congruent ordering + spinodal mechanism. The volume of γ′ ordered phase is less than that of γ phase, and the volume ratio of the ordered to the disordered is about 60%. The β site is mostly occupied by Al atoms (the corner site of γ′ phase), while the αⅡ and αⅠ sites are mostly occupied by Mn atoms; moreover, the occupation probability at αⅡ site is higher than that of αⅠ site, Mn atoms mostly occupies the site of Ni atoms, and the precipitated γ′ phase is a kind of (Ni, Mn)3Al phase.