書誌事項
- タイトル別名
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- Structure Unit in <i>X</i>Na<sub>2</sub>O-(1−<i>x</i>) B<sub>2</sub>O<sub>3</sub> Glasses by Molecular Dynamics Simulation
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<p>We investigated the structural units of xNa2O-(1 − x) B2O3 glasses using molecular dynamics (MD) simulation with the interatomic potential provided by first-principles calculations. The results are consistent with experimental trends in interatomic distance, linear thermal expansion coefficient and BO4 units. The amount of 5- to 8-membered rings at x = 0.2 is larger than the other composition range. This suggests that the structural unit constructed by a few rings is related to suppression of thermal expansion.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 17 (3), 113-116, 2018
日本コンピュータ化学会
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詳細情報 詳細情報について
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- CRID
- 1390282763056623232
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- NII論文ID
- 130007496330
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- NII書誌ID
- AA11657986
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- ISSN
- 13473824
- 13471767
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- HANDLE
- 10258/00009892
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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
- IRDB
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可