Non-uniform solute segregation at semi-coherent metal/oxide interfaces

Choudhury, Samrat; Aguiar, Jeffery A.; Fluss, Michael J.; Hsiung, Luke L.; Misra, Amit; Uberuaga, Blas P.

doi:10.1038/srep13086

Title: Non-uniform solute segregation at semi-coherent metal/oxide interfaces

Journal Article · Wed Aug 26 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep13086· OSTI ID:1236769

Choudhury, Samrat ^[1]; Aguiar, Jeffery A. ^[2]; Fluss, Michael J. ^[3]; Hsiung, Luke L. ^[3]; Misra, Amit ^[4]; Uberuaga, Blas P. ^[5]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Idaho, Moscow, ID (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Michigan, Ann Arbor, MI (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

The properties and performance of metal/oxide nanocomposites are governed by the structure and chemistry of the metal/oxide interfaces. Here we report an integrated theoretical and experimental study examining the role of interfacial structure, particularly misfit dislocations, on solute segregation at a metal/oxide interface. We find that the local oxygen environment, which varies significantly between the misfit dislocations and the coherent terraces, dictates the segregation tendency of solutes to the interface. Depending on the nature of the solute and local oxygen content, segregation to misfit dislocations can change from attraction to repulsion, revealing the complex interplay between chemistry and structure at metal/oxide interfaces. These findings indicate that the solute chemistry at misfit dislocations is controlled by the dislocation density and oxygen content. As a result, fundamental thermodynamic concepts – the Hume-Rothery rules and the Ellingham diagram – qualitatively predict the segregation behavior of solutes to such interfaces, providing design rules for novel interfacial chemistries.

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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

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1236769

Report Number(s):: LA-UR-15-25964; srep13086

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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Semicoherent oxide heterointerfaces: Structure, properties, and implications Uberuaga, Blas Pedro; Dholabhai, Pratik P.; Pilania, Ghanshyam APL Materials, Vol. 7, Issue 10 https://doi.org/10.1063/1.5121027	journal	October 2019
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