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Atomic-scale computer simulation of primary irradiation damage effects in metals

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Journal of Computer-Aided Materials Design

Abstract

Molecular dynamics (MD) has been used extensively to simulate displacement cascades in metals; and this paper contains a summary of the progress made to date. It includes results dealing with the effect of primary knock-on atom energy and irradiation temperature on defect formation in a variety of metals. It is shown that in addition to data on the number of defects produced, quantitative information is available on the distribution of defects created in clusters. Thus, the nature of the primary damage state is now clear. The successful development of multiscale models to describe the evolution of radiation damage microstructure and its impact on material performance requires detailed atomic-level information about the stability, motion and interaction of defects. This is starting to be obtained by MD and some recent results are discussed. The place of atomic-scale modelling in the multiscale problem of radiation damage is shown.

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Authors and Affiliations

  1. Materials Science and Engineering, Department of Engineering, The University of Liverpool, L69 3GH, U.K

    D.J. Bacon, F. Gao & Yu.N. Osetsky

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  1. D.J. Bacon
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  2. F. Gao
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  3. Yu.N. Osetsky
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Bacon, D., Gao, F. & Osetsky, Y. Atomic-scale computer simulation of primary irradiation damage effects in metals. Journal of Computer-Aided Materials Design 6, 225–237 (1999). https://doi.org/10.1023/A:1008709722707

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