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Updated: Feb 10, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Molecular dynamics study of tridymite.

Akira Takada^1,2, Kathryn J Glaser³, Robert G Bell³

¹Innovative Technology Research Center, Asahi Glass Company, 1150 Hazawa-cho, Kanagawa-ku, Yokohama, 221-8755, Japan.

|May 15, 2018

Summary

Molecular dynamics simulations reveal tridymite

Keywords:

molecular dynamics phase transitions polymorphs silica structure tridymite

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Area of Science:

Solid-state chemistry
Materials science
Crystallography

Background:

Tridymite, a high-temperature polymorph of silica, exhibits complex structural transitions.
Understanding these transitions is crucial for materials science and geochemistry.

Purpose of the Study:

To investigate the structural changes in tridymite during thermal processes using molecular dynamics.
To elucidate the microscopic mechanisms driving polymorphic transitions in tridymite.

Main Methods:

Molecular dynamics simulations of tridymite under cooling and heating cycles.
Analysis of structural configurations and characteristic dynamic modes.

Main Results:

Simulations reproduced the sequence of hexagonal, orthorhombic, and low-temperature hexagonal structures during cooling.
Heating simulations showed a reverse sequence, with HP-tridymite as the final structure.
Structural changes involve distortion of six-membered rings and interlayer misalignment, driven by oxygen atom dynamics.

Conclusions:

The study explains the multistage emergence of lower-symmetry structures due to slowing oxygen movement.
Molecular dynamics successfully models tridymite's polymorphic transitions, highlighting the role of floppy modes.