| 第一性原理方法研究He掺杂Al晶界力学性质 |
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| 引用本文： | 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):77104-077104. |
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| 作者姓名： | 王晓中 林理彬 何捷 陈军 |
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| 作者单位： | (1)北京应用物理与计算数学研究所,计算物理实验室,北京 100083; (2)北京应用物理与计算数学研究所,计算物理实验室,北京 100083;四川大学物理系,辐射物理及技术教育部重点实验室,成都 610064; (3)四川大学物理系,辐射物理及技术教育部重点实验室,成都 610064 |
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| 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. |
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| 摘 要： | 基于密度泛函理论方法,本文开展了氦掺杂AlΣ3((111)/180°)晶界数值模拟拉伸试验.计算结果表明,He在晶界中最低杂质形成能为2.942 eV,偏析到晶界的偏析能为0.085 eV;在拉伸条件下,清洁Σ3晶界的理论拉伸强度为9.65 GPa,拉伸断裂从晶界界面开始;而He掺杂后,晶界的理论拉伸强度下降到7.14 GPa,在断裂发生前应力曲线中出现平台效应,拉伸断裂从包含He杂质的界面开始.通过对比键长和电荷密度分布,本文认为He的满壳层电子结构一方面导致了He与Al之间
关键词：
He
晶界
第一性原理计算
力学性质
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| 关 键 词： | He 晶界 第一性原理计算 力学性质 |
| 收稿时间： | 2010-03-31 |
The first principles study on mechanical propertiesof He doped grain boundary of Al |
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| Wang Xiao-Zhong,Lin Li-Bin,He Jie and Chen Jun.The first principles study on mechanical propertiesof He doped grain boundary of Al[J].Acta Physica Sinica,2011,60(7):77104-077104. |
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| Authors: | Wang Xiao-Zhong Lin Li-Bin He Jie and Chen Jun |
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| Institution: | Institute of Applied Physics and Computational Mathematics, Beijing 100083, China;Department of Physics and Key Laboratory for Radiation Physics and Technologyof Ministry of Education, Sichuan University, Chengdu 610064, China;Department of Physics and Key Laboratory for Radiation Physics and Technologyof Ministry of Education, Sichuan University, Chengdu 610064, China;Department of Physics and Key Laboratory for Radiation Physics and Technologyof Ministry of Education, Sichuan University, Chengdu 610064, China;Institute of Applied Physics and Computational Mathematics, Beijing 100083, China |
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| Abstract: | According to the first principles methods, we theoretically study the mechanical properties of He doped AlΣ3 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 flat 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. |
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| Keywords: | He grain boundary first-principle method mechanics property |
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