Ab-Initio Calculation Model for Nanocrystalline Diamond with Non-sp^3 Bonded Region and Its Effect on Elastic Properties
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- TANIGAKI Kenichi
- Graduated School of Engineering Science, Osaka University
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- TANEI Hiroshi
- Graduated School of Engineering Science, Osaka University
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- KUSAKABE Koichi
- Graduated School of Engineering Science, Osaka University
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- OGI Hirotsugu
- Graduated School of Engineering Science, Osaka University
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- NAKAMURA Nobutomo
- Graduated School of Engineering Science, Osaka University
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- HIRAO Masahiko
- Graduated School of Engineering Science, Osaka University
Bibliographic Information
- Other Title
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- 第一原理計算によるナノ結晶ダイヤモンドの非sp^3結合領域の構築とその弾性特性に及ぼす影響の解析
- ダイイチ ゲンリ ケイサン ニヨル ナノ ケッショウ ダイヤモンド ノ ヒ sp3 ケツゴウ リョウイキ ノ コウチク ト ソノ ダンセイ トクセイ ニオヨボス エイキョウ ノ カイセキ
- ダイ1 ゲンリ ケイサン ニ ヨル ナノ ケッショウ ダイヤモンド ノ ヒsp 3 ケツゴウ リョウイキ ノ コウチク ト ソノ ダンセイ トクセイ ニ オヨボス エイキョウ ノ カイセキ
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Abstract
In this paper, we propose a diamond structure including stacking faults as a candidate atomicscale model for nanocrystalline diamond (NCD) with a small amount of non-sp^3 bonded region. The previous work reveals that NCD thin films show unusual elastic behavior, where the diagonal elastic constants decrease and the off-diagonal elastic constants increase as the grain size decreases. Using ab-initio calculations, the stable stacking-fault structures are obtained, whose partial density of states (PDOS) of the 2p_z orbital of the carbon atoms facing stacking faults behave as those of non-sp^3 bonded atoms. Elastic constants of these structures are calculated from changes in the total energy by applying strains, which consistently explain the unusual elastic behavior of NCD films. This result shows that a combination of measurement and theoretical calculation is effective to analyze the relationship between microscopic structures and macroscopic property.
Journal
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- TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series A
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TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series A 75 (758), 1424-1429, 2009
The Japan Society of Mechanical Engineers
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Keywords
Details 詳細情報について
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- CRID
- 1390282679454371328
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- NII Article ID
- 110007387047
- 120004837237
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- NII Book ID
- AN0018742X
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- ISSN
- 18848338
- 03875008
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- HANDLE
- 11094/3032
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- NDL BIB ID
- 10474740
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- Text Lang
- ja
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- Data Source
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- JaLC
- IRDB
- NDL
- Crossref
- CiNii Articles
- KAKEN
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- Abstract License Flag
- Disallowed