Abstract
Abstract We have performed structure searches for titanium (Ti) hydrides, vanadium (V) hydrides, zirconium (Zr) hydrides and niobium (Nb) hydrides under ambient and high pressure up to high hydrogen content using CALYPSO method combined with first-principles calculations. Ten novel stable phases, R 3 ¯ -TiH3, P42/mnm-TiH3, Ibam-TiH2.5, Cccm-VH, Pna21-ZrH4, R 3 ¯ -ZrH3, Pm 3 ¯ n_1-ZrH3, R 3 ¯ m-ZrH2.5, P2/c-NbH2.5 and P42/mcm-NbH2.5 were discovered under various pressures. In particular, the high hydrogen content Pna21-ZrH4 can be stabilized at 4–12 GPa. The detailed crystal structure, dynamical stability and electronic structure are also investigated for those novel stable phases. Combined with earlier predicted structures, comprehensive pressure–chemical potential (P- Δ μ H ) phase diagrams are constructed for these M−H systems.
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