3 papers
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…
cond-mat.mtrl-sci2025
An empirical formulation of accelerated molecular dynamics for simulating and predicting microstructure evolution in materials
Liang Wan, Qingsong Mei, Haowen Liu +4
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we…
cond-mat.mtrl-sci2018
Hydrogen embrittlement controlled by reaction of dislocation with grain boundary in alpha-iron
Liang Wan, Wen Tong Geng, Akio Ishii +4
Hydrogen atoms absorbed by metals in the hydrogen-containing environments can lead to the premature fracture of the metal components used in load-bearing conditions. Since metals u…