Cr掺杂影响γ-TiAl金属间化合物力学性能的第一性原理计算

First-principles Study on Mechanical Propertiesof Cr-dopedγ-TiAl

将合金化元素Cr掺入γ-TiAl体系中,研究其对γ-TiAl力学性能的影响.采用PBE构建模型,优化结构;通过CASTEP模块计算γ-TiAl各模型的晶格常数和弹性常数;采用位置选择能方法判断Cr的优先占位.实验结果表明:掺杂元素Cr倾向于占据模型中Al的位置,掺杂后γ-TiAl的硬度增大,延展性有所提高.

The effect of alloying element Cr on mechanical properties ofγ-TiAl was studied.PBE was used to build the model and optimize the structure.The lattice constants and elastic constants ofγ-TiAl models were calculated by CASTEP module.The method of site preference energy was used to determine the priority position of Cr.The results show that Cr tends to occupy the position of Al in the model.The hardness and ductility ofγ-TiAl are increased after doping.