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Spanning Time and Length Scales in Simulations of Radiation Damage

Published online by Cambridge University Press:  01 February 2011

Blas P. Uberuaga
Blas P. Uberuaga*
Affiliation:
Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

Simulating radiation damage production and evolution in materials is a problem spanning many orders of magnitude in both time and length scales. Therefore, any one simulation method will be inadequate for studying radiation damage. We apply several modeling techniques to study radiation damage in oxides, specically MgO, Al-doped MgO and MgAl2O4 spinel. We use molecular dynamics to simulate damage production in collision cascades, where energies between 400 eV and 5 keV were investigated. The kinetic behavior of the resulting defects was probed on long time scales using temperature accelerated dynamics. Molecular statics was used to calculate fundamental properties of these defects, and density functional theory calculations support the basic results of the empirical potential studies. Finally, a chemical rate theory model is developed to understand the impact of the atomic scale behavior on dislocation loop size.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 882: Symposium EE – Linking Length Scales in the Mechanical Behavior of Materials , 2005 , EE5.6
Copyright
Copyright © Materials Research Society 2005

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