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Development of EAM Potential for Fe with Pseudo-Hydrogen Effects and Molecular Dynamics Simulation of Hydrogen Embrittlement

Authors :
Ryosuke Matsumoto
Noriyuki Miyazaki
Yoshinori Inoue
Shinya Taketomi
Shoichi Seki
Source :
Journal of the Society of Materials Science, Japan. 61:175-182
Publication Year :
2012
Publisher :
Society of Materials Science, Japan, 2012.

Abstract

Numerous studies have reported that solute hydrogen atoms and lattice defects have strong interactions, and that hydrogen atoms significantly change the stability and/or mobility of lattice defects. Although molecular dynamics (MD) simulations can treat complicated interactions of various lattice defects, the time scale is insufficient to treat hydrogen diffusion so as to influence the lattice-defect generation and cooperative motion of hydrogen atoms and lattice defects. Here we developed an interatomic potential for Fe with pseudo-hydrogen effects on lattice-defect energies and performed MD simulations of tensile loading. First, we estimated the lattice-defect energies of Fe and hydrogen-trap energies of lattice defects by using first-principle calculations and evaluated the lattice-defect energies under a practical gaseous hydrogen environment. Second, we refitted the existing embedded-atom-method potential for Fe to represent the lattice-defect energies amended by hydrogen effects. Finally, we confirmed that our potential is applicable for various phenomena by estimating the reproducibility of grain-boundary energies that are not employed for potential fitting. Our tensile-loading simulations of a nano specimen show that hydrogen reduces elongation at rupture.

Details

ISSN :
18807488 and 05145163
Volume :
61
Database :
OpenAIRE
Journal :
Journal of the Society of Materials Science, Japan
Accession number :
edsair.doi...........5265df9205d01532957ca33e5f21feff