单轴应变对钒中氢占位效应的密度泛函计算
Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
摘要：
利用密度泛函理论研究了单轴应变对氢钒占位的影响。占位被发现是强烈的晶格的应变状态的影响。结果提供的概念框架的原子描述中观察到的滞后在α到β相变在散装，以及优选的八面体占据的氢在应变V层。
英文摘要：
We investigate the influence of uniaxial strain on site occupancy of hydrogen vanadium, using density functional theory. The site occupancy is found to be strongly influenced by the strain state of the lattice. The results provide the conceptual framework of the atomistic description of the observed hysteresis in the alpha to beta phase transition in bulk, as well as the preferred octahedral occupancy of hydrogen in strained V layers.
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