Proton movement in fcc, bcc, and hcp metals
Proton movement in fcc, bcc, and hcp metals
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FCC、BCC 和 HCP 金属中的质子运动
DOI：
10.1103/physrevb.19.1976
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发表时间：
1979
期刊：
影响因子：
--
通讯作者：
P. Lucasson
中科院分区：
文献类型：
--
作者：
S. Prakash;J. Bonnet;P. Lucasson
本文研究了面心立方、体心立方和六方晶系简单金属（Al、Na、Mg）中质子的构型能和活化能。发现质子在fcc和hcp晶格中的八面体（$O$）位置和在bcc晶格中的四面体（$T$）位置更稳定，但它最有可能被捕获到空位中，如果可能的话。我们发现$O\ensuremath{-}T\ensuremath{-}O$路径在fcc晶格中是最可能的，$O\ensuremath{-}O$，$O\ensuremath {-}T\ensuremath{-}O$，和$O\ensuremath{-} T\ensuremath {-} T\ensuremath{-}O$路径在hcp格中的概率几乎相等，并且$T\ensuremath{-}T$路径通过$O$之间的中心点并且发现三角形位置在BCC晶格中是最可能的。活化能的相对比较表明，氢在Na和Mg中几乎不溶。结果表明，在体心立方晶格中，扩散很可能是通过隧穿过程进行的，而在面心立方和六方晶系晶格中，扩散则很可能是通过跳跃过程进行的。
The configurational and activation energies of a proton are investigated in fcc, bcc, and hcp simple metals (Al, Na, Mg). The proton is found to be more stable in octahedral ($O$) positions in fcc and hcp lattices and in tetrahedral ($T$) positions in bcc lattices, but it is most likely to be trapped into a vacancy, if available. The $O\ensuremath{-}T\ensuremath{-}O$ path is found to be most probable in the fcc lattice, the $O\ensuremath{-}O$, $O\ensuremath{-}T\ensuremath{-}O$, and $O\ensuremath{-}T\ensuremath{-}T\ensuremath{-}O$ paths are found almost equally probable in the hcp lattice and the $T\ensuremath{-}T$ path via a central point between $O$ and a triangular position is found to be most probable in the bcc lattice. A relative comparison of activation energies shows that the hydrogen is hardly soluble in Na and Mg. It is found that in bcc lattices, the diffusion is quite likely through the tunneling process, while in fcc and hcp lattices it is most probably through a hopping process.