Some realistic calculations on the migration process of hydrogen isotopes in bcc metals
Some realistic calculations on the migration process of hydrogen isotopes in bcc metals
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BCC金属中氢同位素迁移过程的一些现实计算
DOI：
10.1007/bf02065895
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发表时间：
1984
期刊：
影响因子：
--
通讯作者：
Y. Fukai
中科院分区：
文献类型：
--
作者：
H. Sugimoto;Y. Fukai
采用前文确定的氢与金属原子间的经验相互作用势，计算了两个相邻的四面体(T)位被一个氢(H)原子等分的2T构型。通过计算H原子在2T态的激发能和1T态与2T态之间的能量差，估算了隧道矩阵元J和激活能.结果表明，V和Fe中的H原子通过绝热跃迁在相邻T位的基态之间迁移，而在Ta中的低温区则通过非绝热隧穿过程.
By adopting the empirical interaction potential between hydrogen and metal atoms determined in our previous paper, calculations have been performed of the 2T configuration, in which two neighboring tetrahedral (T) sites are equally shared by a hydrogen (H) atom. The tunneling matrix element J and the activation energy are estimated by calculating the excitation energy of the H atom for the 2T state and the energy difference between the 2T and 1T state, respectively.From these calculations, it is suggested that H atoms in V and Fe migrate between the ground states of neighboring T sites by adiabatic transitions, whereas in the lower temperature region in Ta by non-adiabatic tunneling process.