skip to main content


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

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.
 [1] ;  [2] ;  [3] ;  [3] ;  [4] ;  [5]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Idaho, Moscow, ID (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Michigan, Ann Arbor, MI (United States)
  5. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 2045-2322; srep13086
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Nature Publishing Group
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; composites; electronic structure; surfaces, interfaces and thin films
OSTI Identifier: