Slowly quenched, high pressure glassy B2O3 at DFT accuracy

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(4)

Published: Jan. 24, 2025

Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates eliminate kinetically trapped motifs. Neither first principles-based nor force field-based molecular dynamics (MD) simulations satisfy these three criteria unequivocally. Herein, we report the development a machine learning potential (MLP) classic glass, B2O3, which meets goals well. The MLP is trained on condensed phase configurations whose energies forces atoms are obtained using periodic quantum density functional theory. Deep MD based this accurately predict equation state densification glass with slower from melt. At ambient conditions, larger than 1011 K/s shown lead artifacts in structure. Pressure-dependent x-ray neutron structure factors compare excellently experimental data. High-pressure show varied coordination geometries boron oxygen, concur observations.

Language: Английский

Unveiling the Formation Pathway of Vaterite from Amorphous Calcium Carbonate Using Metadynamics Simulations

ACS Omega, Journal Year: 2025, Volume and Issue: unknown

Published: April 23, 2025

Language: Английский