物理学报Issue(8)：087102-1-087102-8,8.DOI:10.7498/aps.63.087102
过渡元素掺杂对Mo力学性能的第一性原理研究
Mechanical prop erties of transition metals dop ed Mo:a first-principals study
摘要
Abstract
For Mo doped with the transition metals W, Ti, Cu and Fe with the molar percentages of 2.08% and 4.17%, the generalized-stacking-fault energies and the cleavage energies along the direction [1¯11] in (110) plane are calculated by the first principles method based on the density functional theory, and the shear information and the brittle-ductile influences of the transition metals on the Mo material are investigated. It is found that doping W and Ti atoms can make the shear deformation difficult to happen and the brittleness of Mo enhanced, however, doping Cu and Fe atoms can make the shear deformation easy to happen and the ductility of Mo enhanced. Moreover, with the increase of doping concentration, the influences of W and Fe atoms are more obvious. Doping W atoms can make the shear deformation more difficult to happen and the brittleness of Mo stronger. Doping Fe atoms can make the shear deformation easier to happen and the ductility of Mo stronger.关键词
不稳定层错能/解理能/剪切形变/脆性-韧性Key words
unstable stacking fault energy/cleavage energy/shear deformation/brittle-ductile引用本文复制引用
郭元军,刘瑞萍,杨致,李秀燕..过渡元素掺杂对Mo力学性能的第一性原理研究[J].物理学报,2014,(8):087102-1-087102-8,8.基金项目
国家自然科学基金(批准号:11104199)和山西省自然科学基金(批准号:2012011021-3)资助的课题.@@@@ Project supported by the National Natural Science Foundation of China (Grant No.11104199) and the Natural Science Foundation of Shanxi Province, China (Grant No.2012011021-3) （批准号:11104199）
