Energy conservation and pressure relaxation in an extended two-temperature model for copper with an electron temperature-dependent interaction potential

TL;DR

This paper introduces an extended two-temperature model for copper that incorporates an electron temperature-dependent interaction potential, addressing energy conservation and pressure relaxation issues following laser irradiation.

Contribution

It presents a novel implementation of an electron temperature-dependent interaction potential and an algorithm for energy conservation in a two-temperature molecular dynamics framework.

Findings

Enhanced energy conservation in simulations

Improved modeling of pressure relaxation effects

Comparison shows advantages over existing approaches

Abstract

An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is provided that is needed due to the changing interaction strength with the degree of excitation. Furthermore, focus is put on how to treat the pressure differences due to an electron temperature gradient following laser irradiation. The influence of various extensions is investigated in large-scale two-temperature model molecular dynamics simulations and compared to existing approaches.