Atomistic and continuum modeling of non-equilibrium melting of aluminum

TL;DR

This paper develops a combined atomistic and continuum model for non-equilibrium melting of aluminum, validated through MD simulations with electronic effects, and applies it to electron beam energy absorption scenarios.

Contribution

It introduces a novel continuum model for aluminum melting based on MD results, incorporating electronic subsystem effects and thermofluctuational nucleation theory.

Findings

The continuum model accurately predicts melting behavior under non-equilibrium conditions.

Electronic subsystem effects significantly influence melting dynamics.

Model coefficients can be reliably determined from MD simulation data.

Abstract

MD simulations of the non-equilibrium melting of aluminum are performed both with and without accounting of the electronic subsystem. A continuum model of melting is purposed basing on the obtained MD results, in which the current phase state is described in terms of fields of concentration and size of melting sites. Growth equation for melting areas is derived from the heat fluxes analysis. Nucleation equation for melting sites is formulated basing on the thermofluctuational approach. The method of determination of the model coefficients with using the MD simulation results is purposed. The continuum model is applied to the problem of the non-equilibrium melting of aluminum within the energy absorption area of the high-current electron beam.