書誌事項
- タイトル別名
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- Atomistic Study of Interaction between Screw Dislocation and Si Atom in Fe-Si Alloy
- ゲンシロン ニ モトズク Fe-Si ゴウキン チュウ ノ ラセン テンイ ト Si ゲンシ ノ ソウゴ サヨウ ノ ヒョウカ
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Atomistic details of the interaction between screw dislocation and substitutional solute Si in Fe-Si alloy was investigated by atomistic modeling method. We developed an embedded atom method (EAM) potential for Fe-Si interaction based on the density functional theory calculations and then evaluated the interaction energy between Si and screw dislocation using the developed potential. The interaction energy is found to become larger as the Si atom approaches the screw dislocation. This indicates that attractive driving force acting between the Si atom and screw dislocation can lead to the athermal resistance. Using Nudged Elastic Band (NEB) method, we computed the energy barrier for screw dislocation glide associated with double kink formation, and found that the energy barrier is reduced by nearby existing Si atom. These results suggest that solute Si causes both solid-solution hardening and softening in Fe-Si alloys.<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 77 (10), 409-414, 2013
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
- 1390001206480950272
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- NII論文ID
- 10031201573
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- NII書誌ID
- AN00187860
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- COI
- 1:CAS:528:DC%2BC3sXhvFajs7fF
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- ISSN
- 18806880
- 24337501
- 00214876
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- NDL書誌ID
- 024943464
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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
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- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可