【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。给出了VHx(0≤x≤ 2 )体系的各种氢化物的晶体结构的计算结果 ;分析了氢含量对V H体系相组成的影响。与现有的实验结果相比较 ,二者基本相符。更多还原

【Abstract】 The crystal structures of metallic V(bcc) and its hydrides VH x(0≤x≤2) are calculated. The optimized crystal structures and total energies of them are obtained. The phase transitions of V H system with enhancement of hydrogen content in the cell are discussed. The calculatied and experimental results are in agreement very well.更多还原