β-LiAlSiO4結晶の分子動力学法に用いる原子間相互作用の改良

Thermal change of lattice parameters of β-LiAlSiO4 crystal simulated by molecular dynamics simulation was improved by revision of the interatomic potential. The discontinuity of thermal change of c-axis lattice parameter observed in the previous work between 800 K and 900 K was dissolved, but the si...

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Published inJournal of Computer Chemistry, Japan Vol. 21; no. 2; pp. 33 - 35
Main Authors 大垣, 毅弥, 澤口, 直哉
Format Journal Article
LanguageJapanese
Published 日本コンピュータ化学会 2022
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i??β??/i??-LiAlSiO4
Molecular dynamics
Structure analysis
Thermal expansion
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Summary:Thermal change of lattice parameters of β-LiAlSiO4 crystal simulated by molecular dynamics simulation was improved by revision of the interatomic potential. The discontinuity of thermal change of c-axis lattice parameter observed in the previous work between 800 K and 900 K was dissolved, but the simulated linear thermal expansion of c-axis was smaller than the reference data. The visualized shift of relative coordinates of each atom with the temperature increase from 300 K to 1200 K showed the different variation between the two types of double helix structures that exist in the unit cell.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2022-0023