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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。
The structural optimization and total energy calculation of vanadium hydride with different atomic ratios of vanadium and vanadium were carried out by the local density functional approximation (LDA) method of Castep program. The calculation results of the crystal structures of various hydrides of VH_x (0≤x≤2) system were obtained. The stability of vanadium hydride was also determined. The influence of hydrogen content on the phase composition of V-H system was also demonstrated. Compared with the existing experimental results, the two are basically consistent.