Kinetic simulations of laser-induced plume expansion from a copper target into a vacuum or argon background gas based on ab initio calculation of Cu-Cu, Ar-Ar, and Ar-Cu interactions

Vitaly A. Petrov; Omid A. Ranjbar; Petr A. ZhilyaevAlexey N. Volkov

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Kinetic simulations of laser-induced plume expansion from a copper target into a vacuum or argon background gas based on ab initio calculation of Cu-Cu, Ar-Ar, and Ar-Cu interactions

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The kinetic simulations of plume expansion induced by pulsed laser heating of a copper target in a vacuum or low-pressure argon background gas are performed based on the direct simulation Monte Carlo (DSMC) method and ab initio quantum mechanical calculation of interactions between copper and argon atoms. The potential energy curves (PECs) for Cu-Cu, Ar-Ar, and Ar-Cu interactions are obtained in density functional theory (DFT) calculations with the van der Waals (vdW) correction. The computed Cu-Cu PEC is strikingly different from the Lennard-Jones (LJ) potentials with semi-empirical parameters, which were previously suggested for kinetic simulations of the copper vapor flows. It is found that the Lorentz-Berthelot rule cannot reliably predict the parameters of the LJ potential for cross-species Ar-Cu interaction. The DFT-vdW PECs are fitted by the Morse long-range (MLR) potentials. The MLR potentials are used to compute the outcomes of binary collisions in the DSMC method based on the solution of the classical scattering problem and to parameterize the variable hard sphere (VHS) collision model. The results of the DSMC simulations based on DFT-vdW PECs are compared with the results obtained based on various parameterizations of the VHS model. It is shown that the previously developed parameterizations of the VHS model can either over- or underestimate the plume temperature and density compared to the results obtained based on the DFT-vdW PECs. The simulations also reveal the strong effect of the cross-species collision model parameters on the flow structure in the mixing layer, which is dominated by molecular diffusion.

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《Physics of fluids》 |2020年第1期|102010-1-102010-17|共17页
作者
Vitaly A. Petrov; Omid A. Ranjbar; Petr A. ZhilyaevAlexey N. Volkov;
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作者单位

Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, Bld. 1, 121205 Moscow, Russia;

Department of Mechanical Engineering, University of Alabama, 7th Avenue, Tuscaloosa, Alabama 35487, USA;

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正文语种英语
中图分类流体力学;
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Kinetic simulations; laser-induced plume expansion; Ar-Cu interactions;

Kinetic simulations of laser-induced plume expansion from a copper target into a vacuum or argon background gas based on ab initio calculation of Cu-Cu, Ar-Ar, and Ar-Cu interactions

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