<i>β</i>-LiAlSiO₄結晶の温度変化シミュレーション

• 藤田 和希

  室蘭工業大学， 〒050-8585室蘭市水元町27番1号

• 澤口 直哉

  室蘭工業大学， 〒050-8585室蘭市水元町27番1号 室蘭工業大学 希土類材料研究センター， 〒050-8585室蘭市水元町27番1号

書誌事項

タイトル別名

• Molecular Dynamics Simulation of Structure Change of <i>β</i>-LiAlSiO₄ with Temperature

抄録

Anisotropic low-thermal expansion of β-LiAlSiO₄ crystal was reproduced by MD calculation applying a potential model of a spherically symmetric two-body interatomic interaction. From the correlation between the Si-O-Al angle and the Si-Al distance in the c-axis direction, the expansion of a-axis and the contract of c-axis brings the split of Si-O-Al angle distribution. At the same time, the stable position of Li⁺ ion sites also changed. This suggests the cation position also important in the mechanism of low-thermal expansion observed in silicate materials.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 19 (4), 146-148, 2020

  日本コンピュータ化学会

キーワード

• Molecular dynamics
• Beta-eucryptite
• Thermal expansion
• Bonding angle distribution

詳細情報

• CRID: 1390569070681004288
• NII論文ID: 130008021860
• DOI: 10.2477/jccj.2021-0012
• ISSN: 13473824
• ISSN: 13471767
• HANDLE: 10258/00010514
• Web Site: https://muroran-it.repo.nii.ac.jp/records/10575
• Web Site: https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0012/_pdf
• 本文言語コード: ja
• データソース種別:
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