摘要
采用第一性原理计算的方法研究了W和Re复合掺杂对Ni/Ni_(3)Al相界断裂性质的影响,发现W和Re原子单独掺杂时都倾向于替代相界Ni原子位,复合掺杂固定W原子时,Re仍倾向于占据Ni原子位。断裂功计算表明,W-Re复合掺杂后,相界断裂强度增强,断裂强度的变化和几何结构的变化关系不大,但和掺杂前后相界电子结构的变化有关。
The effect of W and Re co-doping on the fracture properties of Ni/Ni_(3)Al phase boundary was studied by first-principles calculation.It is found that W or Re atom tend to occupy Ni atom site.When the W atom is fixed,Re still tends to occupy Ni atom site.The calculation of fracture work shows that W-Re co-doping enhances the phase boundary fracture strength.The change of fracture strength is not related to the change of geometric structure,but related to the change of electronic structure of phase boundary before and after W-Re co-doping.
作者
李闯
LI Chuang(School of Materials Science and Engineering,Shaanxi University of Technology,Hanzhong 723000,China)
出处
《陕西理工大学学报（自然科学版）》
2023年第6期1-7,共7页
Journal of Shaanxi University of Technology:Natural Science Edition
关键词
镍基单晶高温合金
第一性原理计算
相界
Ni-based single crystal superalloys
first-principles calculation
phase boundary
作者简介
李闯(1980-),男,河南新郑人,博士,讲师,主要研究方向为第一性原理计算和镍基单晶高温合金。
