2 papers
cond-mat.mtrl-sci2026
Machine learning assisted molecular dynamics of charge-transfer mechanisms at Li/Ga-doped LiLaZrO (LLZO) interfaces
Arseniy S. Burov, Artem M. Abakumov, Dmitry A. Aksyonov
Interfacial charge transfer between solid electrolytes (SEs) and Li metal is a key factor limiting all-solid-state battery performance. Conventional density functional theory and n…
cond-mat.mtrl-sci2026
Active learning of collinear magnetic Moment Tensor Potentials using the spin-MLIP package from soft-constrained spin-polarized DFT calculations: a case study of Fe-Pd
Arseniy Burov, Alexey S. Kotykhov, Dmitry A. Aksyonov +2
Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materi…