Monte-Carlo simulation of defect-cluster nucleation in metals during irradiation

• Published in: Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Vol. 393; pp. 110 - 113
• Main Authors: Nakasuji, Toshiki, Morishita, Kazunori, Ruan, Xiaoyong
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.02.2017
• Subjects: Cu precipitation; Irradiation correlation; Irradiation embrittlement; Monte-carlo simulation; Reactor pressure vessel; Irradiation embrittlement; Irradiation correlation; Monte-carlo simulation; Cu precipitation; Reactor pressure vessel
• ISSN: 0168-583X; 1872-9584
• DOI: 10.1016/j.nimb.2016.11.043

•Monte-Carlo simulations were performed to investigate the nucleation process of copper-vacancy clusters in Fe.•Nucleation paths were obtained as a function of temperature and the damage rate. A multiscale modeling approach was applied to investigate the nucleation process of CRPs (copper rich precipitates, i.e., copper-vacancy clusters) in α-Fe containing 1at.% Cu during irradiation. Monte-Carlo simulations were performed to investigate the nucleation process, with the rate theory equation analysis to evaluate the concentration of displacement defects, along with the molecular dynamics technique to know CRP thermal stabilities in advance. Our MC simulations showed that there is long incubation period at first, followed by a rapid growth of CRPs. The incubation period depends on irradiation conditions such as the damage rate and temperature. CRP’s composition during nucleation varies with time. The copper content of CRPs shows relatively rich at first, and then becomes poorer as the precipitate size increases. A widely-accepted model of CRP nucleation process is finally proposed.