【摘要】 本文基于第一性原理的密度泛函理论(DFT)和密度泛函微扰理论(DFPT),优化计算出金属钒在不同压强下的晶体结构,以此来说明其发生的结构相变.最后利用晶体结构和能量的关系,直接导出钒在不同压强下的熔化温度.计算结果都与已有的结果进行了比较.更多还原

【Abstract】 Based on the density functional theory( DFT) and density functional perturbation theory( DFPT) of the first principle,the crystal structures of vanadium under different pressures are optionally calculated,in order to explain the structure phase transition. Then,using the relation between crystal structure and energy,the melting temperatures of the metal vanadium are directly obtained under different high pressures. All calculated results are compared to the previous results.更多还原