In this paper, particle-swarm optimization algorithms combined was used to investigate the stable VH₂ phases in the pressure range between 0 and 300 GPa. Based on these phases, the structural evolution, lattice dynamics, electronic and thermal properties are discussed. Results show these phases are stable in energy, mechanics and thermodynamics. Study of the electronic density of states show they are all conductors with metallic property and are mainly made up from ionic bonds. Thermal properties show several atmospheric and high pressure VH₂ phases have high Debye temperature, which indicates that they may have an important potential application in high temperature fields.

本文结合粒子群优化算法研究了0至300 GPa压力范围内的稳定VH ₂相。基于这些阶段，讨论了结构演变，晶格动力学，电子和热学性质。结果表明，这些相在能量，力学和热力学上都是稳定的。对状态电子密度的研究表明，它们都是具有金属性质的导体，并且主要由离子键组成。热学性质表明几个常压和高压VH ₂相具有较高的德拜温度，这表明它们在高温领域中可能具有重要的潜在应用。