Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

TL;DR

This paper develops a combined quantum mechanics, molecular dynamics, and two-temperature model simulation to accurately study picosecond laser heating of copper, incorporating ab initio calculated electron heat capacity.

Contribution

It introduces a QM-MD-TTM integrated simulation framework that includes ab initio electron heat capacity, enhancing the accuracy of laser heating models for metals.

Findings

QM-MD-TTM simulation shows differences in temperature and melting behavior compared to pure MD-TTM.

The integrated model successfully captures electron-lattice energy transfer during laser heating.

Method can be extended to other metals for laser processing simulations.

Abstract

On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provide a general way that is accessible to other metals in laser heating.