钛氢合金改进嵌入原子势能的第一原理计算

用第一原理方法计算了钛氢合金的弹性常数、形成热和电子密度因子,在此基础上计算了钛氢合金的体积模量、统一方程中的结构因子、黏附能和平衡距离等改进嵌入原子势能参数.计算结果符合现有的试验值和其他作者的计算值.并进行了相应的分子动力学计算用以验证所得的参数.模拟了氢原子占据∑7（123-0）晶界附近的八面体间隙中心位置的力学行为.对钛氢合金势能中的其他参数也用相同的分子动力学模拟进行了验证.

Ab Initio Calculation of the Parameters in MEAM Potential for the Ti-H Alloy

The elastic constants,heat of formation and electron density scaling factor in the Ti-H alloy were calculated using the ab initio method.Then the bulk modulus,factor of the universal energy function,cohesive energy and equilibrium distance in the Ti-H alloy were calculated using the modified embedded-atom method.The results of our computation were similar to the available experimental value and the calculated value obtained by other authors.The parameters were then applied to the molecular dynamics simulation of the bicrystal with ∑7（123-0） large angle grain boundary in α-Ti,containing H atoms occupying the octahedral site in Ti lattice near the boundary.The other parameters of the MEAM potential were also tested with the same molecular dynamics simulation.