書誌事項
- タイトル別名
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- First Principles Calculation on the Surface Energy of Metal Nitride with NaCl Structure
- NaClガタ チッカブツ ノ ヒョウメン エネルギー ニ カンスル ダイイチ ゲンリ ケイサン
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抄録
As described in this paper, using first principles calculation, we calculated the surface energy, which is important information to understand the high-release property.<br>To confirm the accuracy of our calculations, we first calculated the lattice parameters of metal nitride crystals with NaCl structure. The calculated lattice parameters agreed with the experimental values with, at most, 2.7% differences. Next, we calculated the surface energies of TiN, VN, CrN, ZrN, TaN, and NbN crystals. Results showed that the surface energy of CrN(100) was the lowest among (100), (110), and (111) surfaces. Calculation also showed that the surface energy of (100) was lower than that of (110) surface in the other metal nitride crystals. The (100) surface energy of CrN was the lowest among the calculated metal nitride crystals. Furthermore, results showed that the adsorption energy of an O atom on CrN(100) was the lowest among the metal nitride crystals. The results described herein indicate that first principles calculation, which deals with the ideal surface at the atomic scale, can be used to evaluate the surface energy of metal nitride.
収録刊行物
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- 表面技術
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表面技術 61 (7), 535-540, 2010
一般社団法人 表面技術協会
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詳細情報 詳細情報について
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- CRID
- 1390001204118429696
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- NII論文ID
- 10026872386
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- NII書誌ID
- AN1005202X
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- COI
- 1:CAS:528:DC%2BC3cXhtVert7fP
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- ISSN
- 18843409
- 09151869
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- NDL書誌ID
- 10745300
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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
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- 抄録ライセンスフラグ
- 使用不可