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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。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。
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 structure of various hydrides of VHx (0≤x≤2) system are given. The influence of hydrogen content on the phase composition of V H system is also analyzed. Compared with the existing experimental results, the two basically match.