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Title: Nucleation of Cr precipitates in Fe-Cr alloy under irradiation

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.
Authors:
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Publication Date:
OSTI Identifier:
1182869
Report Number(s):
PNNL-SA-108553
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Materials Science, 101:293-300
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English