Atomistic structure prediction from “scratch” is one of the central issues in physical, chemical,
materials and planetary science, and it will inevitably play a critical role in accelerating …

The computational and experimental exploration of the phase diagrams of binary hydrides
under high pressure has uncovered phases with novel stoichiometries and structures, some …

Titanium tetra hydride is considered for hydrogen storage purposes. Firstly, formation
energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH 4 is …

High pressure is an effective method to induce structural and electronic changes, creating
novel high-pressure structures with excellent physical and chemical properties. Herein, we …

The crystal structures and properties of hafnium hydride under pressure are explored using
the first-principles calculations based on density function theory. The material undergoes …

For exploring the superconductivity mechanisms and seeking potential high-temperature
superconductors in hydrogen-rich compounds, we perform a systematical investigation of …

Based on a combination of the CALYPSO method for crystal structure prediction and first-
principles calculations, we explore the crystal structures of VH2 under the pressure range of …

Titanium exhibits high affinity to hydrogen and the Ti-H compounds are thermodynamically
stable. We introduced the Ti elements in the PH compounds to deal with the thermodynamic …

Under the projector-augmented wave approach, the structural and thermodynamic
properties of various intermetallic compounds in Mg–Zn–Cu alloys are investigated. The …

The unprecedented structures in hydrides could be uncovered under high pressure, which
probably possess unusual properties, such as high-T c superconductivity. Here, the …