meltquench

Meltquench is a protocol used in materials science and computational modeling to prepare amorphous materials by heating a structure above its melting temperature and then rapidly cooling it to form a glassy state. In practice, a structural model (crystal, melt, or pre-equilibrated liquid) is heated to a high temperature that exceeds the melting point to erase memory of initial order, briefly equilibrated, and then cooled at a controlled rate to a target temperature, often below or near the glass transition. The rapid cooling suppresses crystallization and favors disordered arrangements.

In simulations, cooling rates are typically very high, on the order of 10^12–10^15 kelvin per second, far exceeding experimental quenching rates. The specific temperatures, timescales, and pressure conditions are system dependent and can influence the resulting amorphous structure, including density, short-range order, and network connectivity. The resulting amorphous material is analyzed to study structure, dynamics, and properties in a controlled setting.

Applications include generating model glasses of oxides, metallic alloys, chalcogenides, and polymers for investigation of structural descriptors such as radial distribution functions and structure factors, coordination environments, diffusion, vibrational spectra, and mechanical behavior. Meltquench is also used to explore how processing history affects the properties and glass-forming ability of a material, and to compare with experimental observations.

Limitations include sensitivity to initial configuration and potential artifacts from the chosen interatomic potential, thermostat and barostat settings, finite-size effects, and non-equilibrium sampling. Results should be interpreted cautiously and ideally validated against experimental data or alternative modeling approaches.