書誌事項
- タイトル別名
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- Development of a Bond-Order Potential that can Reproduce the Elastic Constants and Melting Point of Silicon
- シリコン ノ ユウテン ト ダンセイ テイスウ オ サイゲン スル ボンドオーダガタ ゲンシ カン ポテンシャル ノ カイハツ
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説明
The Tersoff potential is one of the most widely used interatomic potentials for silicon. However, its poor description of the elastic constants and melting point of diamond silicon is well known. In this research, a new bond-order type interatomic potential has been developed that can reproduce the elastic constants and melting point of diamond silicon as well as the cohesive energies and equilibrium bond lengths of polytypes of silicon. We improved the original Tersoff potential function through the introduction of a flexible angular dependent term. In order to increase the robustness of the potential, systems that include a wide range of local atomic environments are employed for fitting. Optimized potential parameters were found using a genetic algorithm. The elastic constants and melting point of diamond silicon calculated using the developed potential turned out to be C11 = 166.4GPa, C12 = 65.3GPa, C44 = 77.1GPa and Tm = 1681K. It was also found that only elastic constants can be reproduced using the original Tersoff potential function, and that our proposed angular dependent term is a key to reproducing the melting point.
収録刊行物
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- 材料
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材料 55 (1), 1-7, 2006
公益社団法人 日本材料学会
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詳細情報 詳細情報について
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- CRID
- 1390282680394613888
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- NII論文ID
- 110006570816
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- NII書誌ID
- AN00096175
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- COI
- 1:CAS:528:DC%2BD28XhsVWisbg%3D
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- ISSN
- 18807488
- 05145163
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- NDL書誌ID
- 7800683
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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サーチ
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- 使用不可