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Molecular dynamics for ion beam analysis

Author:
Nordlund, K.  


Journal:
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS


Issue Date:
2008


Abstract(summary):

Molecular dynamics (MD) computer simulation's, while very extensively used in chemistry and materials physics, have largely been absent in the theoretical treatment of ion beam analysis. Instead the computationally more efficient binary collision approximation (BCA) methods are widely used. In this paper I compare the two methods regarding the level of physical approximation versus accuracy, using a simple model study as an illustrative example. I then show, based on results in the literature, that although in most cases BCA methods are well sufficient for ion beam analysis, there are special conditions where MD methods are required even for keV and MeV kinetic energy processes. (c) 2007 Elsevier B.V. All rights reserved.


Page:
1886---1891


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