2 papers
cond-mat.mtrl-sci2026
Vitriflow: calibrated amorphous structure ensembles from melt-quench simulation
Jonathon Cottom, Robin Delhomme, Emilia Olsson
Melt--quench molecular dynamics is widely used to construct amorphous materials models, but the resulting ensemble is defined by choices that are often made implicitly: numerical s…
cond-mat.mtrl-sci2024
Temperature-Dependent Dynamic Disproportionation in LiNiO
Andrey D. Poletayev, Robert J. Green, Jack E. N. Swallow +10
Nickelate materials offer diverse functionalities for energy and computing applications. Lithium nickel oxide (LiNiO) is an archetypal layered nickelate, but the electronic str…