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- Wang Haiyan
- School of Material and Metallurgy, Inner Mongolia University of Science and Technology Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources
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- Gao Xueyun
- Beris Engineering and Research Corporation
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- Yang Jichun
- School of Material and Metallurgy, Inner Mongolia University of Science and Technology
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- Jia Youqing
- School of Material and Metallurgy, Inner Mongolia University of Science and Technology Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources
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- Gong Jiahe
- School of Material and Metallurgy, Inner Mongolia University of Science and Technology Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources
書誌事項
- タイトル別名
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- First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel
- First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel
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抄録
The first-principles method was employed to perform the convergence calculations on the Cr2N and γ-Fe surfaces respectively, which compose the Cr2N(0001)/γ-Fe(1-11) interface, the stability of Cr2N(0001) surface was also analyzed, to built OT and HCP stacking sequences with N atom terminated interface models. On this basis, the ideal adhesion work, stability and electronic structure of the Cr2N/γ-Fe interfaces were calculated, and the formation mechanism of the interfaces in high nitrogen steel was investigated. The result show that the OT stacking interface has a larger ideal adhesion work, and smaller interface energy over the entire range of Cr chemical potentials, which indicate that the interface with OT stacking structure is more stable than the HCP stacking one. From the electronic structure, there is a strong ionic bond between the N and Fe atoms at the interface region in the OT model, and DOS peaks of the same Fe move to the bonding area apparently as well, so that the interface structure is more stable.
収録刊行物
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 56 (7), 1047-1051, 2015
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
- 1390282679230219648
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- NII論文ID
- 130005083548
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- NII書誌ID
- AA1151294X
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- ISSN
- 13475320
- 13459678
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- NDL書誌ID
- 026564728
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可