書誌事項
- タイトル別名
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- Development of EAM Potential for Fe with Pseudo-Hydrogen Effects and Molecular Dynamics Simulation of Hydrogen Embrittlement
- 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
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説明
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.
収録刊行物
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- 材料
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材料 61 (2), 175-182, 2012
公益社団法人 日本材料学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390001205445456128
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- NII論文ID
- 130002085004
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- NII書誌ID
- AN00096175
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- COI
- 1:CAS:528:DC%2BC38XksVKmtbk%3D
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- ISSN
- 18807488
- 05145163
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- NDL書誌ID
- 023530654
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- 本文言語コード
- ja
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- 資料種別
- journal article
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- データソース種別
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- JaLC
- NDLサーチ
- Crossref
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可
