3 papers
cond-mat.mtrl-sci2024
Sodium diffusion in alkali feldspars: Towards the impact of Al/Si ordering
Olga Kulitckaya, Alexander Gorfer, Elena Petrishcheva +5
Tracer diffusion of Na in natural alkali feldspars including sanidine, adularia and orthoclase with different Na:K ratios is measured using the radiotracer technique and applying t…
cond-mat.mtrl-sci2024
Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten
Xi Zhang, Sergiy V. Divinski, Blazej Grabowski
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-…
cond-mat.mtrl-sci2024
Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte LiPSCl using machine-learning interatomic potentials
Yongliang Ou, Yuji Ikeda, Lena Scholz +3
LiPSCl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain bound…