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Title: Rare event molecular dynamics simulations of plasma induced surface ablation

Abstract

The interaction of thermal Ar plasma particles with Si and W surfaces is modeled using classical molecular dynamics (MD) simulations. At plasma energies above the threshold for ablation, the ablation yield can be calculated directly from MD. For plasma energies below threshold, the ablation yield becomes exponentially low, and direct MD simulations are inefficient. Instead, we propose an integration method where the yield is calculated as a function of the Ar incident kinetic energy. Subsequent integration with a Boltzmann distribution at the temperature of interest gives the thermal ablation yield. At low plasma temperatures, the ablation yield follows an Arrhenius form in which the activation energy is shown to be the threshold energy for ablation. Interestingly, equilibrium material properties, including the surface and bulk cohesive energy, are not good predictors of the threshold energy for ablation. The surface vacancy formation energy is better, but is still not a quantitative predictor. An analysis of the trajectories near threshold shows that ablation occurs by different mechanisms on different material surfaces, and both the mechanism and the binding of surface atoms determine the threshold energy.

Authors:
; ; ;  [1]
  1. Department of Chemistry and the Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712-0165 (United States)
Publication Date:
OSTI Identifier:
22419808
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABLATION; ACTIVATION ENERGY; ATOMS; ELECTRON TEMPERATURE; FORMATION HEAT; INTERACTIONS; ION TEMPERATURE; KINETIC ENERGY; MOLECULAR DYNAMICS METHOD; PARTICLES; PLASMA; SIMULATION

Citation Formats

Sharia, Onise, Holzgrafe, Jeffrey, Park, Nayoung, and Henkelman, Graeme. Rare event molecular dynamics simulations of plasma induced surface ablation. United States: N. p., 2014. Web. doi:10.1063/1.4892841.
Sharia, Onise, Holzgrafe, Jeffrey, Park, Nayoung, & Henkelman, Graeme. Rare event molecular dynamics simulations of plasma induced surface ablation. United States. doi:10.1063/1.4892841.
Sharia, Onise, Holzgrafe, Jeffrey, Park, Nayoung, and Henkelman, Graeme. Thu . "Rare event molecular dynamics simulations of plasma induced surface ablation". United States. doi:10.1063/1.4892841.
@article{osti_22419808,
title = {Rare event molecular dynamics simulations of plasma induced surface ablation},
author = {Sharia, Onise and Holzgrafe, Jeffrey and Park, Nayoung and Henkelman, Graeme},
abstractNote = {The interaction of thermal Ar plasma particles with Si and W surfaces is modeled using classical molecular dynamics (MD) simulations. At plasma energies above the threshold for ablation, the ablation yield can be calculated directly from MD. For plasma energies below threshold, the ablation yield becomes exponentially low, and direct MD simulations are inefficient. Instead, we propose an integration method where the yield is calculated as a function of the Ar incident kinetic energy. Subsequent integration with a Boltzmann distribution at the temperature of interest gives the thermal ablation yield. At low plasma temperatures, the ablation yield follows an Arrhenius form in which the activation energy is shown to be the threshold energy for ablation. Interestingly, equilibrium material properties, including the surface and bulk cohesive energy, are not good predictors of the threshold energy for ablation. The surface vacancy formation energy is better, but is still not a quantitative predictor. An analysis of the trajectories near threshold shows that ablation occurs by different mechanisms on different material surfaces, and both the mechanism and the binding of surface atoms determine the threshold energy.},
doi = {10.1063/1.4892841},
journal = {Journal of Chemical Physics},
number = 7,
volume = 141,
place = {United States},
year = {Thu Aug 21 00:00:00 EDT 2014},
month = {Thu Aug 21 00:00:00 EDT 2014}
}
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