3 papers
cond-mat.mtrl-sci2026
Dual Role of Mobile Interstitials in Defect Kinetics: From Retardation to Acceleration
Shihao Zhang, Shihao Zhu, Junping Du +3
Mobile interstitial atoms redistribute while defects migrate, complicating prediction of defect kinetics and leading to contradictory reports of acceleration and retardation. We fo…
physics.comp-ph2026
Machine-learned atomistic simulations reveal the basis of hydrogen-induced crack-plane transition in alpha-Fe
Jiaqin Xu, Zhiqiang Zhao, Kazuma Ito +4
Hydrogen-related fracture in body-centered cubic Fe and ferritic steels often appears as transgranular quasi-cleavage rather than purely intergranular failure, especially at low to…
cond-mat.mtrl-sci2025
Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the -Fe--C--H System
Fan-Shun Meng, Shuhei Shinzato, Zhiqiang Zhao +4
A neuroevolution potential (NEP) for the ternary -Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, a…