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

DOI Web Site 5 Citations 28 References

Bibliographic Information

Other Title
  • 擬似的に水素の影響を考慮した鉄ＥＡＭポテンシャルの作成と水素ぜい化の分子動力学シミュレーション
  • ギジテキ ニ スイソ ノ エイキョウ オ コウリョ シタ テツ EAM ポテンシャル ノ サクセイ ト スイソゼイ カ ノ ブンシ ドウリョクガク シミュレーション

Search this article

Description

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.

Journal

Citations (5)*help

See more

References(28)*help

See more

Related Projects

See more

Keywords

Details 詳細情報について

Report a problem

Back to top