<i>x</i>Na<sub>2</sub>O-(1−<i>x</i>) SiO<sub>2</sub> ガラスに適用する原子間相互作用の考察
書誌事項
- タイトル別名
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- Interatomic Potential for <i>x</i>Na<sub>2</sub>O-(1−<i>x</i>)SiO<sub>2</sub> Glasses
抄録
The interatomic potential for a wide composition range of sodium silicate glasses was proposed by first-principles calculation. Point charge was set for each glass composition on the basis of population analysis of the alkali silicate crystals by using the density functional theory. The potential parameters were obtained from the energy surface of the SiO2+ model by using the molecular orbital method. The molecular dynamics simulation using the new interatomic potential showed improved structures of sodium silicate glasses.
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 14 (3), 63-66, 2015
日本コンピュータ化学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390001205181550720
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- NII論文ID
- 130005099922
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- ISSN
- 13473824
- 13471767
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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
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可