物理学报2011，Vol.60Issue(7)：559-566,8.
第一性原理方法研究He掺杂Al晶界力学性质
The first principles study on mechanical properties of He doped grain boundary of Al
摘要
Abstract
According to the first principles methods, we theoretically study the mechanical properties of He doped Al∑3 grain boundary （GB）. Our results show that He has the lowest formation energy 2. 942 eV in GB and low segregation energy 0. 085 eV from bulk to GB. Under the extending tensile, the clean GB has a theoretical strength of 8.95 GPa, and the crack appears first from the GB. While, after the He doping, the tensile strength reduces to 7.14 GPa, and one fiat effect is present in the curve of strain-stress. By analyzing the variation of the bond-length and the charge distribution, we believe that He-induced reduction of tensile strength is probably ascribed to the weaker interaction between He and Al atoms as well as the weakening Al-Al bonds, owing to the charge screening by full-shell electron structure of He.关键词
He/晶界/第一性原理计算/力学性质Key words
He/grain boundary/first-principle method/mechanics property分类
数理科学引用本文复制引用
王晓中,林理彬,何捷,陈军..第一性原理方法研究He掺杂Al晶界力学性质[J].物理学报,2011,60(7):559-566,8.基金项目
国家自然科学基金委员会和中国工程物理研究院联合基金（批准号：10774017,10475058,10976004）,国防科研重点实验室基金（批准号：9140C6904020807,9140C6901031004）和中国工程物理研究院科学技术发展基金（批准号：2010A0201008,2009A0101001）资助的课题. （）
