TiAl合金晶界的计算模拟及原子像对照(英文)

Computer simulations on grain boundary in TiAl and its comparison with experimental observations

对γ TiAl{ 111}〈110〉孪晶的三种界面结构进行了计算模拟并与原子像作了比较。为检验 [110 ]与 [0 11]不等同轴对界面拉伸性能的影响 ,对 { 115 }〈110〉 { 111}〈0 11〉晶界计算模拟了在拉伸加载下的动力变形。利用纳米晶模型和分子动力学方法研究了该合金中应力诱导γ α2

Some aspects of our most recent study on grain boundaries in TiAl are reviewed. The structure of three typical grain boundaries in γ TiAl {111}〈110〉 twin system has been simulated and compared to the observations at atomic resolution. In order to examine the effect of non equivalent tilted axes of 〈110]and 〈011] on mechanical properties of grain boundary, one of grain boundaries therein, {115}〈110〉/{111}〈110〉 grain boundary was dynamically deformed under applied tensile loading. Using molecular dynamics and a nanocrystal model, stress induced γ  α 2 phase transformation in TiAl was theoretically studied.