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

• Published in: Journal of computer-aided materials design Vol. 6; no. 2-3; pp. 225 - 237
• Main Authors: BACON, D. J, GAO, F, OSETSKY, Yu. N
• Format: Conference Proceeding Journal Article
• Language: English
• Published: Dordrecht Springer 1999
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Metals and alloys; Physical radiation effects, radiation damage; Physics; Radiation effects on specific materials; Structure of solids and liquids; crystallography; Theory and models of radiation effects; Defect density; Interatomic potential; Crystal defect motion; Physical radiation effects; Crystal defect interaction; Digital simulation; Molecular dynamics calculations; Theoretical study; Defect clusters; Computerized simulation; Microstructure; Defect formation
• ISSN: 0928-1045; 1573-4900
• DOI: 10.1023/A:1008709722707

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. Materials include Ti, Fe, Ni sub 3 Al, Cu, Zr, Ni, and Al.