Pressure-induced structural phase transition of vanadium: A revisit from the perspective of ensemble theory
arXiv:2203.02125 · doi:10.1088/1361-648X/ac8907
Abstract
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 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 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.
5pages, 5figures
References in corpus (6)
- Elastic constants and volume changes associated with two high-pressure rhombohedral phase transformations in vanadium
- Phonon instability and structural phase transition in Vanadium under high pressure
- Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations
- Searching for the optimum conditions for silicene growth by calculations of the free energy
- Calculating the free energy of 2D materials on substrates
- Evidence for mechanical softening-hardening dual anomaly in transition metals from shock compressed vanadium