Point defect stability in a semicoherent metallic interface
Name
PhysRevB.91.064103.pdf
Size
1.33 MB
Format
Adobe PDF
Checksum (MD5)
e5ddd2b46708fee0e7962213dc9456a1
Author(s)
Iglesias, R.
Demkowicz, Michael J.
Gonzalez, C.
Date Issued
February 2015
Journal
Physical Review B
Publisher
American Physical Society
Citation
Gonzalez, C., R. Iglesias, and M. J. Demkowicz. "Point defect stability in a semicoherent metallic interface." Phys. Rev. B 91, 064103 (February 2015). © 2015 American Physical Society
Version
Final published version
Abstract
We present a comprehensive density functional theory (DFT) -based study of different aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between the low-solubility transition metals Cu and Nb. Such interfaces have not been previously modeled using DFT. A thorough analysis of the stability and mobility of the two types of defects at the interfaces and neighboring internal layers has been performed and the results have been compared to the equivalent cases in the pure metallic matrices. The different behavior of fcc and bcc metals on both sides of the interface has been specifically assessed. The modeling effort undertaken is the first attempt to study the stability and defect energetics of noncoherent Cu/Nb interfaces from first principles, in order to assess their potential use in radiation-resistant materials.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.91.064103
