Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium
Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium
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氢同位素在钒中扩散的量子力学计算
DOI：
10.1016/j.jallcom.2012.12.108
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发表时间：
2013
影响因子：
6.2
通讯作者：
Osamu Yoshinari
中科院分区：
文献类型：
--
作者：
I. Sugiyama;N. Shibata;Z. Wang;S. Kobayashi;T. Yamamoto and Y. Ikuhara;Osamu Yoshinari
用量子力学方法研究了氢同位素在钒中的扩散。通过求解三维薛定谔方程，得到了氢同位素的波函数和相应的本征能量E随氢原子沿扩散路径沿着位置的变化关系.采用第一性原理方法和轻推弹性带技术计算了氢势。通过分析E-S曲线，得到了两个相邻四面体格点间符合态的隧穿矩阵元。结果表明，在低温下，基态之间的隧穿占主导地位，而在较高的温度下，第一激发态之间的贡献变得更大。主导隧穿的转变温度随同位素质量的增加而降低。计算的V-H系统扩散的温度依赖性定量地与文献中的实验数据一致，尽管对于V-D和-T系统的扩散的温度依赖性有些低估。
Diffusion of hydrogen isotopes in vanadium was investigated by a quantum mechanical calculation. Wave functions and the corresponding eigen energies (E) for hydrogen isotopes were obtained as a function of hydrogen position along the diffusion path (ξ) by solving the three dimensional Schrödinger equation. Hydrogen potential was calculated by using a first principles method with a nudged elastic band technique. By analyzing theE–ξcurves, the tunneling matrix elements were obtained for the coincidence states between two neighboring tetrahedral sites. It was clarified that the tunneling between ground states was dominant at low temperatures, whereas the contribution of that between the first exited states becomes larger at higher temperatures. The transition temperature of the dominant tunneling decreases with the isotope mass. The calculated temperature dependence of the diffusion for the V–H system quantitatively agreed with the experimental data in the literature, although those for the V–D and –T systems were somewhat underestimated.
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DOI：
10.1002/pssb.2221340211
发表时间：
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期刊：
影响因子：
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DOI：
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影响因子：
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