2 papers
cond-mat.mtrl-sci2026
Data-Efficient Training of Linear ACE Potentials through Leverage-Guided Subset Selection of ASSYST Structure Pools
Aynour Khosravi, Marvin Poul, Jörg Neugebauer +1
The construction of machine-learned interatomic potentials (MLIPs) is often limited by the cost of generating large density-functional-theory (DFT) training datasets. For systemati…
cond-mat.mtrl-sci2024
Understanding the Influence of Hydrogen on BCC Iron Grain Boundaries using the Kinetic Activation Relaxation technique (k-ART)
Aynour Khosravi, Jun Song, Normand Mousseau
Hydrogen embrittlement (HE) poses a significant challenge in the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct gr…