Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 and Ni 0.8 Cr 0.2

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

doi:10.1039/c6cp05161h

Title: Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni _0.5 Co _0.5 , Ni _0.5 Fe _0.5 , Ni _0.8 Fe _0.2 and Ni _0.8 Cr _0.2

Journal Article · Fri Jan 01 00:00:00 EST 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c6cp05161h· OSTI ID:1388555

Zhao, Shijun ^[1]; Stocks, G. Malcolm ^[1]; Zhang, Yanwen ^[2]

Materials Science and Technology Division; Oak Ridge National Laboratory; Oak Ridge; USA
Materials Science and Technology Division; Oak Ridge National Laboratory; Oak Ridge; USA; Department of Materials Science and Engineering

The distribution of migration energies of vacancies and interstitials in Ni_0.5Fe_0.5has a region of overlap, an indication of their comparable mobility compared to pure Ni (indicated by dotted line), which will greatly facilitate the recombination of Frenkel pairs.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)

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

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1388555

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 34; Related Information: EDDE partners with Oak Ridge National Laboratory (lead); Lawrence Livermore National Laboratory; University of Michigan; University of Tennessee; University of Wisconsin; University of Wyoming; Virginia Tech; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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Title: Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 and Ni 0.8 Cr 0.2

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Title: Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni _0.5 Co _0.5 , Ni _0.5 Fe _0.5 , Ni _0.8 Fe _0.2 and Ni _0.8 Cr _0.2