节点文献
金属钒及其氢化物的第一原理研究(英文)
First Principle Studies of Metallic V and Its Hydrides
【摘要】 用Castep程序的局域密度泛函近似方法(LDA)对金属钒及不同原子比的钒氢化物进行了结构优化和总能计算。获得了VH_x(0≤x≤2)体系的各种氢化物的晶体结构的计算结果;判断了钒氢化物的稳定性;说明了氢含量对V-H体系相组成的影响。与现有的实验结果相比较,二者是基本相符的。
【Abstract】 An initial calculation have been performed to study the crystal structures of V(bcc) and its hydrides VHx(0<x<2). The optimized crystal structures and total energies are obtained. The stability of hydrides and phase transitions of V-H system are discussed with enhancement of hydrogen concentration in the cell. The calculation results are in remarkably close agreement with experiments.
- 【文献出处】 中国核科技报告 ,China Nuclear Science and Technology Report , 编辑部邮箱 ,1999年00期
- 【分类号】O612.5
- 【下载频次】140