Improvement of Interatomic Potential for Molecular Dynamics Simulation of β-LiAlSiO4

被引：0

作者：

不详

机构：

来源：

JOURNAL OF COMPUTER CHEMISTRY-JAPAN | 2022年 / 21卷 / 02期

关键词：

Molecular dynamics; beta-eucryptite; beta-LiAlSiO4; Thermal expansion; Structure analysis;

D O I：

10.2477/jccj.2022-0023

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Thermal change of lattice parameters of beta-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.

引用

页码：33 / 35

页数：3

共 5 条

[1] Molecular Dynamics Simulation of Structure Change of β-LiAlSiO4 with Temperature [J].