Interstitial loop transformations in FeCr

Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E.; Xu, Haixuan

doi:10.1016/j.jallcom.2015.03.173

Title: Interstitial loop transformations in FeCr

Journal Article · Fri Mar 27 00:00:00 EDT 2015 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2015.03.173· OSTI ID:1185973

Béland, Laurent Karim ^[1]; Osetsky, Yuri N. ^[1]; Stoller, Roger E. ^[1]; Xu, Haixuan ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185973

Alternate ID(s):: OSTI ID: 1250210

Journal Information:: Journal of Alloys and Compounds, Vol. 640, Issue C; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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