利用ＮｉＡｌ合金的嵌入原子势，通过分子动力学模拟方法研究了标准化学计量比ＮｉＡｌ合金中应力诱发马氏体相变的微观机理。系统径向分布函数的变化表明，模拟中发生了Ｂ２结构奥氏体逐渐转变为四方Ｌ１０结构马氏体的相变。分析了马氏体形核和长大过程中系统微观结构的变化规律。通过分析形核前后系统应变的变化过程，探讨了应力诱发马氏体形核的微观机理。 The microscopic mechanism of stress-induced martensitic transformation in standard stoichiometric NiAl alloys was investigated by molecular dynamics simulation using embedded atomic potential of NiAl alloy. The variation of the radial distribution function of the system shows that the B2 structure austenite gradually changes to the tetragonal L10 structure martensite in the simulation. The changes of microstructure of martensite during nucleation and growth were analyzed. The microscopic mechanism of stress-induced martensitic nucleation is discussed by analyzing the change process of the system strain before and after nucleation.