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本文从第一性原理出发,应用离散变分法、嵌入集团模型和三维数值弛豫技术计算了铝中一氢-空位复合体和多氢-空位复合体的正电子湮没特性,讨论了氢在铝单空位中可能的占据位置,表明正电子湮没技术是研究固体中缺陷的微观结构的有力工具。The positron annihilation characteristics of one hydrogenvacancy complex and many hydrogens-vacancy complex in aluminum have been calculated, using the discrete variational method, embedded-cluster model based cm the first-principles and a fully-three-dimensional numerical relaxation technique. The possible location of hydrogen atom in the single vacancy in aluminum is discussed.
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