Development of the temperature-dependent interatomic potential for molecular dynamics simulation of metal irradiated with an ultrashort pulse laser

Abstract

Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to construct an interatomic potential that is dependent on the electron temperature. This method is applied to copper, and its validity is demonstrated by comparison of several physical properties, such as the energy-volume curve, phonon dispersion, electronic heat capacity, ablation threshold, and mean square displacement of atoms, with those of finite-temperature density functional theory.

References in corpus (9)

• Local Spin-density Approximation Exchange-correlation Free-energy Functional
• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• The importance of finite-temperature exchange-correlation for warm dense matter calculations
• Exact conditions and scaling relations in finite temperature density functional theory
• T>0 ensemble state density functional theory revisited
• Gradient corrections to the exchange-correlation free energy
• Exact conditions on the temperature dependence of density functionals
• Ultrafast dephasing of coherent optical phonons in atomically controlled GeTe/Sb${}_2$Te${}_3$ superlattices
• Possible electronic entropy-driven mechanism for non-thermal ablation of metals

Cited by in corpus (2)

• Microscopic mechanism of ultrashort-pulse laser ablation of metals: a molecular dynamics study incorporating electronic entropy effects
• Multi-body wave function of ground and low-lying excited states using unornamented deep neural networks