Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 101, Issue -, Pages 293-300Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2015.01.015
Keywords
Cr precipitate; Fe-Cr alloys; Cascade overlap; Molecular dynamics; Metropolis Mont Carlo
Categories
Funding
- National Natural Science Foundation of China - NSAF [10976007, U1430109]
- National Natural Science Foundation of China [51201026]
- Science and Technology Foundation of China Academy of Engineering Physics [2010A0301011]
- US Department of Energy, Office of Nuclear Energy (Nuclear Energy University Program) [DE-AC06-76RLO 1830]
- [14zx7152]
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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. (C) 2015 Elsevier B.V. All rights reserved.
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