Commercial lithium (Li)-ion batteries (LIBs) are approaching their theoretical limits in energy
density. As a result, Li metal batteries (LMBs) with either liquid or solid-state electrolytes …

Inorganic electrides are a new class of compounds catering to the interest of scientists due
to the multiple usages exhibited by interstitial electrons in the lattice. However, the influence …

A large class of metal superhydrides was found to be a conventional BCS superconductor
under high pressures. In this work, we focused on cerium decahydride, CeH 10. Ce is a …

Hafnium hydrogen compounds have recently become the vibrant materials for structural
prediction at high pressure, from their high potential candidate for high-temperature …

The metallic ternary compound phase of SPH material is predicted to be the ground-state
structure by first-principles cluster expansion. We find that the S 0.75 P 0.25 H 3, S 0.5 P 0.5 …

Regarded as doped binary hydrides, ternary hydrides have recently become the subject of
investigation since they are deemed to be metallic under pressure and possibly potentially …

The phase stability of tantalum carbides, particularly cubic rocksalt TaC x and hexagonal Ta
2 C x, where 0⩽ x⩽ 1 due to the presence of vacancies on the C sites, is explored using a …

In order to study the performance of interatomic potentials and their reliability at higher
pressures, the phase diagrams of two different embedded-atom-type potential models …

Lanthanum hydride compounds LaH3 become stabilized by yttrium substitution under the
influence of moderate pressure. Novel materials with a wide range of changes in the …

We explored the phase stability of ternary pentahydride CaCH 5 based on the first principles
evolutionary algorithm. Here, we successfully search for a candidate structure up to 500 …