Nucleation of Cr precipitates in Fe–Cr alloy under irradiation

[Display omitted] •MD and MMC methods are combined to study the nucleation of Cr precipitates.•The number of Frenkel pairs increases with increasing the overlapped cascades.•Cascade overlap could promote the formation of Cr precipitates in Fe–Cr alloys.•Cr, vacancy clusters in overlapped cascades en...

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Bibliographic Details
Published in:Computational materials science 2015-04, Vol.101, p.293-300
Main Authors: Dai, Y.Y., Ao, L., Sun, Q.Q., Yang, L., Nie, J.L., Peng, S.M., Long, X.G., Zhou, X.S., Zu, X.T., Liu, L., Sun, X., Terentyev, D., Gao, F.
Format: Article
Language:English
Subjects:
Cascade overlap
Cascades
Chromium
Clusters
Computer simulation
Cr precipitate
Fe–Cr alloys
Intermetallic compounds
Metal matrix composites
Metropolis Mont Carlo
Molecular dynamics
Nucleation
Precipitates
Precipitation
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Summary:[Display omitted] •MD and MMC methods are combined to study the nucleation of Cr precipitates.•The number of Frenkel pairs increases with increasing the overlapped cascades.•Cascade overlap could promote the formation of Cr precipitates in Fe–Cr alloys.•Cr, vacancy clusters in overlapped cascades enhance nucleation of Cr precipitates. The nucleation of Cr precipitates induced by overlapping of displacement cascades in Fe–Cr alloys has been investigated using the combination of molecular dynamics (MD) and Metropolis Monte Carlo (MMC) simulations. The results reveal that the number of Frenkel pairs increases with the increasing of overlapped cascades. Overlapping cascades could promote the formation of Cr precipitates in Fe–Cr alloys, as analyzed using short range order (SRO) parameters to quantify the degree of ordering and clustering of Cr atoms. In addition, the simulations using MMC approach show that the presence of small Cr clusters and vacancy clusters formed within cascade overlapped region enhance the nucleation of Cr precipitates, leading to the formation of large Cr dilute precipitates.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2015.01.015