Critical operation strategies toward high-performance lithium metal batteries
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 …
density. As a result, Li metal batteries (LMBs) with either liquid or solid-state electrolytes …
As-Li electrides under high pressure: Superconductivity, plastic, and superionic states
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 …
to the multiple usages exhibited by interstitial electrons in the lattice. However, the influence …
Superconductivity of superhydride CeH10 under high pressure
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 …
under high pressures. In this work, we focused on cerium decahydride, CeH 10. Ce is a …
High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
P Tsuppayakorn-Aek, N Phaisangittisakul, R Ahuja… - Scientific reports, 2021 - nature.com
Hafnium hydrogen compounds have recently become the vibrant materials for structural
prediction at high pressure, from their high potential candidate for high-temperature …
prediction at high pressure, from their high potential candidate for high-temperature …
Enthalpy stabilization of superconductivity in an alloying SPH system: First-principles cluster expansion study under high pressure
P Tsuppayakorn-aek, P Phansuke… - Computational materials …, 2021 - Elsevier
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 …
structure by first-principles cluster expansion. We find that the S 0.75 P 0.25 H 3, S 0.5 P 0.5 …
Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
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 …
investigation since they are deemed to be metallic under pressure and possibly potentially …
Thermodynamic stability and superconductivity of tantalum carbides from first-principles cluster expansion and isotropic Eliashberg theory
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 …
2 C x, where 0⩽ x⩽ 1 due to the presence of vacancies on the C sites, is explored using a …
Pressure–temperature phase diagram of lithium, predicted by embedded atom model potentials
J Dorrell, LB Partay - The Journal of Physical Chemistry B, 2020 - ACS Publications
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 …
pressures, the phase diagrams of two different embedded-atom-type potential models …
Lattice dynamic stability and electronic structures of ternary hydrides La 1− x Y x H 3 via first-principles cluster expansion
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 …
influence of moderate pressure. Novel materials with a wide range of changes in the …
Stabilizing superconductivity of ternary metal pentahydride via electronic topological transitions under high pressure from first principles evolutionary algorithm
P Tsuppayakorn-Aek, N Phaisangittisakul, R Ahuja… - Scientific Reports, 2022 - nature.com
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 …
evolutionary algorithm. Here, we successfully search for a candidate structure up to 500 …