3 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…
cond-mat.mtrl-sci2024
Kinetics of hydrogen and vacancy diffusion in iron: A Kinetic Activation Relaxation technique (k-ART) study
Aynour Khosravi, Jun Song, Normand Mousseau
We investigate hydrogen (H) and mono and divacancy-hydrogen complexes (VH and VH) diffusion in body-centered-cubic (BCC) iron using the kinetic Activation-Relaxation Te…