Point defect stability in a semicoherent metallic interface

González, Cesar; Iglesias, R.; Demkowicz, M. J.

doi:10.1103/PhysRevB.91.064103

Point defect stability in a semicoherent metallic interface

Journal Article · Tue Feb 10 23:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.064103· OSTI ID:1369967

González, Cesar ^[1]; Iglesias, R. ^[1]; Demkowicz, M. J. ^[2]

Univ. of Oviedo (Spain)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Here, we introduce 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 initial 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.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Materials at Irradiation and Mechanical Extremes (CMIME); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

OSTI ID:: 1369967

Alternate ID(s):: OSTI ID: 1179934

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 6 Vol. 91; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface Saikia, Ujjal; Sahariah, Munima B.; González, César Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-22141-y	journal	March 2018

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