書誌事項
- タイトル別名
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- Evaluation of Hydrogen Diffusivity and Its Temperature Dependence in BCC Metals: A Path-Integral Centroid Molecular Dynamics Study
- ケイロ セキブン セントロイド ブンシ ドウリキガクホウ ニ ヨル BCC キンゾク チュウ ノ スイソ カクサンセイ ト ソノ オンド イソンセイ ノ ヒョウカ
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抄録
We have analyzed the diffusion behavior of interstitial hydrogen in bcc iron and niobium using path-integral centroid molecular dynamics (CMD) method, which can describe the real-time evolution of particles based on quantum statistical mechanics. In this study, the embedded-atom-method (EAM) potential model for the iron-hydrogen interaction is developed to reproduce the ab initio minimum energy path of hydrogen migration based on the density functional theory (DFT) data in the literature, while the description of niobium-hydrogen interaction is based on an empirical potential model. Time evolutions of mean-square displacements of hydrogen atoms in the two bulk metals are calculated at various temperatures, and then diffusion coefficients and activation energies of hydrogen migration are evaluated. Especially in the case of iron, the results are in good agreement with experimental measurements over a wide temperature range. In order to characterize the quantum effects on the hydrogen diffusion process, the CMD results are compared with those obtained from classical molecular dynamics method. The obtained results indicate that the quantum effects can play a significant role in hydrogen diffusivity over a wide temperature range in these bcc metals.<br>
収録刊行物
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- 日本金属学会誌
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日本金属学会誌 73 (8), 571-576, 2009
公益社団法人 日本金属学会
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詳細情報 詳細情報について
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- CRID
- 1390001206479614848
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- NII論文ID
- 10025156848
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- NII書誌ID
- AN00187860
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- ISSN
- 18806880
- 24337501
- 00214876
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- NDL書誌ID
- 10402569
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可