Paper detail

Pressure-induced structural phase transition of vanadium: A revisit from the perspective of ensemble theory

For realistic crystals, the free energy strictly formulated in ensemble theory can hardly be obtained because of the difficulty in solving the high-dimension integral of the partition function, the dilemma of which makes it even a doubt if the rigorous ensemble theory is applicable to phase transitions of condensed matters. In the present work, the partition function of crystal vanadium under compression up to $320$ GPa at room temperature is solved by an approach developed very recently, and the derived equation of state is in a good agreement with all the experimental measurements, especially the latest one covering the widest pressure range up to $300$ GPa. Furthermore, the derived Gibbs free energy proves the very argument to understand most of the experiments reported in the past decade on the pressure-induced phase transition, and, especially, a novel phase transition sequence concerning three different phases observed very recently and the measured angles of two phases agree with our theoretical results excellently.