Comparison of Molecular Dynamics and Binary Collision Approximation Simulations for Atom Displacement Analysis

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Comparison of Molecular Dynamics and Binary Collision Approximation Simulations for Atom Displacement Analysis

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Title: Comparison of Molecular Dynamics and Binary Collision Approximation Simulations for Atom Displacement Analysis
Author: Aziz, Michael J.; Bukonte, L.; Djurabekova, F.; Samela, J.; Nordlund, K.; Norris, S. A.

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Citation: Bukonte, L., F. Djurabekova, J. Samela, K. Nordlund, S. A. Norris, and Michael J. Aziz. 2013. Comparison of molecular dynamics and binary collision approximation simulations for atom displacement analysis. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 297:23–28.
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Abstract: Molecular dynamics (MD) and binary collision approximation (BCA) computer simulations are employed to study surface damage by single ion impacts. The predictions of BCA and MD simulations of displacement cascades in amorphous and crystalline silicon and BCC tungsten by \(1 keV Ar^+\) ion bombardment are compared. Single ion impacts are studied at angles of \(50^{\circ}, 60^{\circ} and 80^{\circ}\) from normal incidence. Four parameters for BCA simulations have been optimized to obtain the best agreement of the results with MD. For the conditions reported here, BCA agrees with MD simulation results at displacements larger than \(5 \mathring{A}\) for amorphous Si, whereas at small displacements a difference between BCA and MD arises due to a material flow component observed in MD simulations but absent from a regular BCA approach due to the algorithm limitations. MD and BCA simulation results for crystalline W are found to be in a good agreement even at small displacements, while in crystalline Si there is some difference due to displacements in amorphous pockets.
Published Version: doi:10.1016/j.nimb.2012.12.014
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:10345123
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