Related Experiment Video
Updated: Aug 5, 2026
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Large-scale molecular-dynamics simulations on heterogeneous state during decompression-induced transformation of
Daisuke Wakabayashi1,2, Taichi Sano3, Kohei Shimamura3
1Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Tsukuba 305-0801, Japan.
Abstract:
Large-scale molecular-dynamics simulations with machine-learning interatomic potentials have shown that a nanometer-scale heterogeneous intermediate state emerges during the structural transformation of silica glass from a sixfold-coordinated state to a fourfold-coordinated state under decompression. The simulation results reproduce key experimental observations, including density changes and low-Q scattering intensity during decompression. The heterogeneity is explained by the distribution of the coordination number for silicon. The transformation proceeds via a relatively unstable fivefold-coordinated state, and its generation is followed by the formation of a fourfold-coordinated component that increases in proportion to the logarithm of time.
