运用密度泛函理论研究了钒(Vanadium)在高压下的结构相变.通过对体心立方(bcc)结构的钒在不同压强下剪切弹性系数C_(44)的计算,发现当压强约95 GPa时C_(44)＜0,说明体心立方结构的钒在此条件下是不稳定的.进一步计算分析得到钒在高压下发生了从体心立方到菱面体(Rhombohedral)的结构相变,相变压强约70 GPa,这一结果与最近的实验结果符合.还首次发现当压强约380 GPa时,将会发生菱面体到体心立方的结构相变,这有待实验的验证.
We have studied the structure phase transition of Vanadium under high pressures by density function theory. A mechanical instability in the shear elastic constant (C_(44)) has been found for body-centred cubic(bcc) Vanadium at about 95 GPa, which indicates the existence of the structural transition. By calculation and analysis, we found that there was a bcc-rhombohedral structure transition at the 70 GPa, which is consistent with the experiment data. Our calculations also firstly gave that there was a rhombohedral-bcc structure transition at about 380 GPa, which needs to be verified by the experiment.
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