利用NiAl合金的嵌入原子势，进行了B2结构NiAl单晶中相变伪弹性的分子动力学模拟模拟过程中系统的径向分布函数和键连线原子分布图的变化表明，在外加拉应力的作用下，B2结构的奥氏体向L10结构的马氏体转变，马氏体在长大过程中发生了变体间的转化与合并，不同取向的变体之间由于自协调效应形成共格的孪晶界面.当外加拉应力释放以后，首先沿着变体间的孪晶界面，马氏体逐渐收缩随着马氏体－奥氏体界面的不断迁移，系统又逆转变成为初始B2结构的奥氏体 By using the embedded atomic potential of NiAl alloy, the change of the radial distribution function and the atomic distribution of the bond in the process of molecular dynamics simulations of phase transition pseudo-elasticity in the B2 structure NiAl single crystal have been carried out. The B2 structure of austenite to L10 structure of the martensite transformation, martensite growth process occurred during the transformation and merging between variants of different orientation due to self-coordination effect between the formation of coherent When the tensile stress is released, the martensite gradually shrinks along the twins interface between the two variants first and then transforms into the initial B2 structure as the martensite-austenite interface continues to migrate Austenite