Kyung Hee University, Yongin, Gyeonggi, Republic of Korea.
J Phys Condens Matter. 2010 Nov 24;22(46):465503. doi: 10.1088/0953-8984/22/46/465503. Epub 2010 Nov 5.
Recently it has been suggested theoretically and discovered experimentally that pressure can induce body-centered cubic vanadium to transition to a rhombohedral phase. Here we show using density functional theory calculations that alloying can affect the same transition, and in particular alloying can increase the stability of the rhombohedral phase, reducing the pressure needed to induce the transition. These calculations are full supercell calculations, as opposed to the virtual crystal approximation and other approximate schemes that neglect atomic relaxation and local bonding effects. These results suggest a way in which alloying provides a means of designing this class of exotic phases to be more robust.
最近，理论上提出并实验发现，压力可以诱导体心立方钒转变为菱面体相。在这里，我们使用密度泛函理论计算表明，合金化可以影响相同的转变，特别是合金化可以提高菱面体相的稳定性，降低诱导转变所需的压力。这些计算是全超胞计算，而不是虚拟晶体近似和其他忽略原子弛豫和局部键合效应的近似方案。这些结果表明，合金化提供了一种设计这类奇特相的方法，使其更加稳健。
