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Title: Interstitial loop transformations in FeCr

Abstract

Here, we improve the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) algorithm by integrating the Activation Relaxation Technique nouveau (ARTn), a powerful open-ended saddle-point search method, into the algorithm. We use it to investigate the reaction of 37-interstitial 1/2[1 1 1] and 1/2[View the MathML source] loops in FeCr at 10 at.% Cr. They transform into 1/2[1 1 1], 1/2[View the MathML source], [1 0 0] and [0 1 0] 74-interstitial clusters with an overall barrier of 0.85 eV. We find that Cr decoration locally inhibits the rotation of crowdions, which dictates the final loop orientation. Moreover, the final loop orientation depends on the details of the Cr decoration. Generally, a region of a given orientation is favored if Cr near its interface with a region of another orientation is able to inhibit reorientation at this interface more than the Cr present at the other interfaces. Also, we find that substitutional Cr atoms can diffuse from energetically unfavorable to energetically favorable sites within the interlocked 37-interstitial loops conformation with barriers of less than 0.35 eV.

Authors:
 [1];  [1];  [1];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1185973
Alternate Identifier(s):
OSTI ID: 1250210
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 640; Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Off-lattice kinetic Monte Carlo; Iron; Radiation damage; Chrome; Interstitial-loop

Citation Formats

Béland, Laurent Karim, Osetsky, Yuri N., Stoller, Roger E., and Xu, Haixuan. Interstitial loop transformations in FeCr. United States: N. p., 2015. Web. https://doi.org/10.1016/j.jallcom.2015.03.173.
Béland, Laurent Karim, Osetsky, Yuri N., Stoller, Roger E., & Xu, Haixuan. Interstitial loop transformations in FeCr. United States. https://doi.org/10.1016/j.jallcom.2015.03.173
Béland, Laurent Karim, Osetsky, Yuri N., Stoller, Roger E., and Xu, Haixuan. Fri . "Interstitial loop transformations in FeCr". United States. https://doi.org/10.1016/j.jallcom.2015.03.173. https://www.osti.gov/servlets/purl/1185973.
@article{osti_1185973,
title = {Interstitial loop transformations in FeCr},
author = {Béland, Laurent Karim and Osetsky, Yuri N. and Stoller, Roger E. and Xu, Haixuan},
abstractNote = {Here, we improve the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) algorithm by integrating the Activation Relaxation Technique nouveau (ARTn), a powerful open-ended saddle-point search method, into the algorithm. We use it to investigate the reaction of 37-interstitial 1/2[1 1 1] and 1/2[View the MathML source] loops in FeCr at 10 at.% Cr. They transform into 1/2[1 1 1], 1/2[View the MathML source], [1 0 0] and [0 1 0] 74-interstitial clusters with an overall barrier of 0.85 eV. We find that Cr decoration locally inhibits the rotation of crowdions, which dictates the final loop orientation. Moreover, the final loop orientation depends on the details of the Cr decoration. Generally, a region of a given orientation is favored if Cr near its interface with a region of another orientation is able to inhibit reorientation at this interface more than the Cr present at the other interfaces. Also, we find that substitutional Cr atoms can diffuse from energetically unfavorable to energetically favorable sites within the interlocked 37-interstitial loops conformation with barriers of less than 0.35 eV.},
doi = {10.1016/j.jallcom.2015.03.173},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 640,
place = {United States},
year = {2015},
month = {3}
}

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Cited by: 8 works
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