应力诱发NiAl单晶马氏体相变的分子动力学模拟

利用嵌入原子势（EAM），对NiAl单晶在外应力作用下的动态拉伸过程进行了分子动力学模拟.应力-应变曲线分析以及原子构型分析表明外应力诱发NiAl合金发生了马氏体相变，原子结构由B2相转变为L1₀相.通过研究原子构型的演化过程，发现马氏体相变是通过多个{110}孪晶面的扩展和湮灭作用来完成的.同时探讨了马氏体相变的微观机理. 关键词： 马氏体相变 NiAl 分子动力学模拟

Molecular dynamics simulation of stress-induced martensitic phase transformation in NiAl

Molecular dynamics simulations are utilized to study the deformation process in NiAl under uniaxial tension using embedded atom method （EAM） interatomic potential. Both the tensile stress-strain curve and the atomic configurations are analyzed. The martensitic phase transformation is observed and the initial B2 NiAl transforms to a face-centered cubic ordered phase （L1₀）. The investigation of atomic configuration evolution indicates that the martensitic phase transformation occurs by the propagation and annihilation of {110} twinning planes. The nucleation mechanism of stress induced martensile has also been discussed.