| He原子掺杂铝材料的第一性原理研究 |
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| 引用本文： | 刘显坤,刘颖,钱达志,郑洲.He原子掺杂铝材料的第一性原理研究[J].海洋学报,2010,32(9):6450-6456. |
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| 作者姓名： | 刘显坤 刘颖 钱达志 郑洲 |
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| 作者单位： | 四川大学材料科学与工程学院, 成都 610065;中国工程物理研究院核物理与化学研究所, 绵阳 621900;四川大学材料科学与工程学院, 成都 610065;中国工程物理研究院核物理与化学研究所, 绵阳 621900;中国工程物理研究院核物理与化学研究所, 绵阳 621900 |
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| 基金项目： | 中国工程物理研究院创新基金(批准号: 2005CX003)资助的课题. |
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| 摘 要： | 采用基于第一性原理的平面波超软赝势方法,结合广义梯度近似(GGA),计算了铝及铝晶胞间隙位置掺入He原子后体系的几何结构、电子结构、总体能量和电荷布居值.计算结果表明:随着氦在金属铝中逐渐形成,铝晶胞体系会发生晶格畸变,但总的趋势是He在铝体系的八面体位置的晶格畸变小于其在四面体位置的晶格畸变.He在铝晶胞八面体和四面体间隙的杂质形成能分别为1.3367 eV和2.4411 eV.由此可知,He在铝晶胞中最稳定位置是八面体间隙位置.同时,文中还从原子尺度层面分析了He原子在铝晶胞中的占位及其键合性质,讨论
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| 关 键 词： | 铝材料 第一性原理 形成能 |
| 修稿时间： | 5/5/2010 12:00:00 AM |
First-principles study of helium atom doped interstitial sites of Al |
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| Liu Xian-Kun,Liu Ying,Qian Da-Zhi and Zheng Zhou.First-principles study of helium atom doped interstitial sites of Al[J].Acta Oceanologica Sinica (in Chinese),2010,32(9):6450-6456. |
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| Authors: | Liu Xian-Kun Liu Ying Qian Da-Zhi and Zheng Zhou |
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| Institution: | College of Materials Science and Engineering, Sichuan University, Chengdu 610065, China;Institute of Nuclear Physics and Chemistry, China Academe of Engineering Physics, Mianyang 621900, China;College of Materials Science and Engineering, Sichuan University, Chengdu 610065, China;Institute of Nuclear Physics and Chemistry, China Academe of Engineering Physics, Mianyang 621900, China;Institute of Nuclear Physics and Chemistry, China Academe of Engineering Physics, Mianyang 621900, China |
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| Abstract: | The geometry structure, electronic structure, total energy, Mulliken changes of He atom in the Al octahedral site and tetrahedral site were studied by first-principle plane-wave pseudopotential method and GGA. The calculation results indicated that the crystal lattice of Al was changed when He atom enter to the interstitial of Al, but the total results are the change of crystal lattice in octahedral site smaller than tetrahedral site. For Al system, the impurity formation energies of helium atom are 1.3367 and 2.4411 eV in the octahedral site and tetrahedral site, respectively. It is found that for He atom the best stable state is octahedral of Al. At the same time, the site occupancy and its effect of He atom in crystal cell was analysis in this article, and the effects of helium atom in Al system on band structure and density of states and valence electron density are discussed. |
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| Keywords: | Al material first-principles formation energy |
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