Tersoff Potential Paraimeters for Simulating Cubic Boron Carbonitrides
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- Matsunaga Katsuyuki
- Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya 456-8587, Japan
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- Fisher Craig
- Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya 456-8587, Japan
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- Matsubara Hideaki
- Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya 456-8587, Japan
書誌事項
- タイトル別名
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- Tersoff Potential Parameters for Simulating Cubic Boron Carbonitrides
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抄録
We have developed Tersoff potential parameters for boron in order to simulate cubic boron carbonitride systems by molecular dynamics. Combined with parameters for C and N available from the literature, our parameters are shown to reproduce the lattice parameters and bulk moduli of boron nitride and boron carbonitride (C0.33(BN)0.67) with good accuracy. By simulating several systems of formula (Cx(BN)1-x) over a wide range of carbon contents (x = 0 to 1), we observed the same trends in the deviation from ideal mixing as found experimentally. We attribute this deviation to the relatively longer C-N bonds distributed randomly throughout the intermediate C content systems.
収録刊行物
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- Japanese Journal of Applied Physics
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Japanese Journal of Applied Physics 39 (1AB), L48-L51, 2000
The Japan Society of Applied Physics
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詳細情報 詳細情報について
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- CRID
- 1390282681247374848
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- NII論文ID
- 110003928556
- 210000048505
- 130004526946
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- NII書誌ID
- AA10650595
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- ISSN
- 13474065
- 00214922
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- NDL書誌ID
- 4975068
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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
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