The role of Cu in displacement cascades examined by molecular dynamics

Citation
Cs. Becquart et al., The role of Cu in displacement cascades examined by molecular dynamics, J NUCL MAT, 294(3), 2001, pp. 274-287
Citations number
66
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Nuclear Emgineering
Journal title
JOURNAL OF NUCLEAR MATERIALS
ISSN journal
00223115 → ACNP
Volume
294
Issue
3
Year of publication
2001
Pages
274 - 287
Database
ISI
SICI code
0022-3115(200104)294:3<274:TROCID>2.0.ZU;2-W
Abstract
Molecular dynamics simulations of displacement cascades in pure Fe, Fe-0.2 at.% Cu and Fe-2 at.% Cu have been done with different primary knocked-on a tom (PKA) energies. The typical defects (vacancies and interstitials) appea r during the cascade process. Most of the defects recombine in the first fe w picoseconds. The presence of Cu atoms does not seem to influence the prim ary damage in the time span covered by MD. Neither Cu precipitates, nor dil ute atmospheres have been observed to form in the course of the MD simulati ons. However, a tendency to form mixed objects (vacancies or interstitials gathered with Cu atoms) is noticed in the Fe-2 at.% Cu. Our feeling is that the numerous vacancies left at the end of the cascade recombination phase will interact with the Cu atoms and will act as attractive centers. The rol e of the interstitials is less dear for the moment. (C) 2001 Elsevier Scien ce B.V. All rights reserved.