| 氦在bcc和fcc过渡金属中稳定性的理论研究 |
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| 引用本文： | 杨莉,祖小涛,王小英,刘柯钊,王治国. 氦在bcc和fcc过渡金属中稳定性的理论研究[J]. 电子科技大学学报(社会科学版), 2008, 0(4) |
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| 作者姓名： | 杨莉 祖小涛 王小英 刘柯钊 王治国 |
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| 作者单位： | 电子科技大学物理电子学院;中国工程物理研究院表面物理与化学国家重点实验室; |
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| 基金项目： | 教育部“新世纪优秀人才支持计划”(NCET-04-0899) |
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| 摘 要： | 采用基于密度泛函理论的从头算对bcc和fcc过渡金属中氦原子的稳定性进行了研究。计算结果表明,除了V和Nb外,不管是bcc还是fcc,氦都是在替换位置最稳定。对于间隙位置,在bcc过渡金属中,氦在四面体位置比八面体位置更稳定,而在fcc过渡金属中,间隙氦的稳定位置没有规律可循。对有磁性的bccFe和fccNi进行自旋和非自旋极化研究,发现金属的磁性对间隙氦的稳定位置没有直接的影响。
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| 关 键 词： | bcc过渡金属 密度泛函理论 fcc过渡金属 氦 |
Theoretical Study on the Stability of Helium in bcc and fcc Transition Metals |
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| YANG Li,,ZU Xiao-tao,WANG Xiao-ying,LIU Ke-zhao,, WANG Zhi-guo. Theoretical Study on the Stability of Helium in bcc and fcc Transition Metals[J]. Journal of University of Electronic Science and Technology of China(Social Sciences Edition), 2008, 0(4) |
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| Authors: | YANG Li ZU Xiao-tao WANG Xiao-ying LIU Ke-zhao WANG Zhi-guo |
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| Affiliation: | YANG Li1,2,ZU Xiao-tao1,WANG Xiao-ying3,LIU Ke-zhao3,, WANG Zhi-guo1 (1. Shool of Applied Physics,University of Electronic Science , Technology of China Chengdu 610054,2. School of Physics , Electronic Information,China West Normal University Nanchong Sichuan 637002,3. National Key Laboratory for Surface Physics , Chemistry,China Academy of Engineering Physics Mianyang Sichuan 621907) |
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| Abstract: | The relative stability of single He defect in bcc and fcc metals is investigated using ab initio calculations based on density functional theory (DFT). The calculations reveal that for all metals involved, except for V and Nb, the substitutional position is the most stable. Furthermore, the tetrahedral site is energetically more favorable for the He interstitial than the octahedral site in the bcc metals, but the relative stability of He defects in the fcc metals is not definitive. The He formation energies... |
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| Keywords: | bcc transition metal DFT theory fcc transition metal helium |
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