Understanding the importance of the energetics of Mn, Ni, Cu, Si and vacancy triplet clusters in bcc Fe
File(s)Whiting 2019 Triplet Clusters prepublication.pdf (905.78 KB)
Accepted version
Author(s)
Whiting, Thomas
Burr, PA
King, Daniel
Wenman, Mark
Type
Journal Article
Abstract
Numerous experimental studies have found the presence of (Cu)-Ni-Mn-Si clusters in neutron irradiated reactor pressure vessel steels, prompting concerns that these clusters could lead to larger than expected increases in hardening, especially at high fluences late in life. The mechanics governing clustering for the Fe-Mn-Ni-Si system are not well-known; state-of-the-art methods use kinetic Monte Carlo (KMC) parameterised by density functional theory (DFT) and thermodynamic data to model the time evolution of clusters. However, DFT based KMC studies have so far been limited to only pairwise interactions due to lack of DFT data. Here we explicitly calculate the binding energy of triplet clusters of Mn, Ni, Cu, Si and vacancies in bcc Fe using DFT to show that the presence of vacancies, Si, or Cu stabilises cluster formation, as clusters containing exclusively Mn and/or Ni are not energetically stable in the absence of interstitials. We further identify which clusters may be reasonably approximated as a sum of pairwise interactions, and which instead require an explicit treatment of the three-body interaction, showing that the three-body term can account for as much as 0.3 eV, especially for clusters containing vacancies.
Editor(s)
King, Daniel
Date Issued
2019-09-21
Date Acceptance
2019-08-01
Citation
Journal of Applied Physics, 2019, 126 (11)
ISSN
0021-8979
Publisher
AIP Publishing
Journal / Book Title
Journal of Applied Physics
Volume
126
Issue
11
Copyright Statement
© 2019 Author(s). This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in the Journal of Applied Physics and may be found at https://doi.org/10.1063/1.5109483.
Subjects
Applied Physics
01 Mathematical Sciences
02 Physical Sciences
09 Engineering
Publication Status
Published
Date Publish Online
2019-09-16