NiAl应力诱发马氏体相变的分子动力学模拟

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。

Molecular Dynamics Simulation of Stress Inducing Martensitic Transformation in NiAl Alloy

Via embedded atom type potential, molecular dynamics simulation was performed to study the microscopic mechanism of stress induced martensitic transformation in a stoichiometric NiAl alloy. The evolution of radial distribution functions showed that the phase transition from B2 austenite to tetragonal L1 0 martensite occured in the simulation. The microstructure reconstruction during the martensitic nucleation and growth processes was analysed. The strain components before and after the nucleation were calculated and investigated, from which the microscopic nucleation mechanism of stress induced martensite was discussed.