Department of Physics &Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
Sci Rep. 2015 May 20;5:10301. doi: 10.1038/srep10301.
We investigate the influence of uniaxial strain on the site occupancy of hydrogen in 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 for the atomistic description of the observed hysteresis in the to phase transition in bulk, as well as the preferred octahedral occupancy of hydrogen in strained V layers.
我们使用密度泛函理论研究了单轴应变对钒中氢占位的影响。发现氢的占位强烈地受到晶格应变状态的影响。研究结果为描述体相中相变滞后现象以及应变 V 层中氢优先占据八面体提供了原子水平上的概念框架。
