Computational study of the generation of crystal defects in a bcc metal target irradiated by short laser pulses

Zhibin Lin, Robert A. Johnson, and Leonid V. Zhigilei

Phys. Rev. B 77, 214108 – Published 16 June 2008; Erratum Phys. Rev. B 83, 139902 (2011)

Abstract

The generation of crystal defects in a Cr target irradiated by a short, 200 fs, laser pulse is investigated in computer simulations performed with a computational model that combines the classical molecular dynamics method with a continuum description of the laser excitation of conduction band electrons, electron-phonon coupling, and electron heat conduction. Interatomic interactions are described by the embedded atom method (EAM) potential with a parametrization designed for Cr. The potential is tested by comparing the properties of the EAM Cr material with experimental data and predictions of density functional theory calculations. The simulations are performed at laser fluences close to the threshold for surface melting. Fast temperature variation and strong thermoelastic stresses produced by the laser pulse are causing surface melting and epitaxial resolidification, transient appearance of a high density of stacking faults along the {110} planes, and generation of a large number of point defects (vacancies and self-interstitials). The stacking faults appear as a result of internal shifts in the crystal undergoing a rapid uniaxial expansion in the direction normal to the irradiated surface. The stacking faults are unstable and disappear shortly after the laser-induced tensile stress wave leaves the surface region of the target. Thermally activated generation of vacancy-interstitial pairs during the initial temperature spike and quick escape of highly mobile self-interstitials to the melting front or the free surface of the target, along with the formation of vacancies at the solid-liquid interface during the fast resolidification process, result in a high density of vacancies, on the order of $10^{- 3}$ per lattice site, created in the surface region of the target. The strong supersaturation of vacancies can be related to the incubation effect in multipulse laser ablation/damage and should play an important role in mixing/alloying of multicomponent or composite targets.