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Title: Effect of surface strain on oxygen adsorption on Zr (0001) surface

The effect of surface strain on oxygen adsorption on Zr (0 0 0 1) surface is investigated by density functional theory (DFT) calculations. It is demonstrated that both surface strain and interactions between oxygen adsorbates influence the adsorption process. Oxygen binding to zirconium becomes stronger as the strain changes from compressive to tensile. When oxygen coverage is low and the oxygen interactions are negligible, surface face-centered cubic sites are the most stable for O binding. At high coverage and under compression, octahedral sites between second and third Zr layers become most favorable because the interactions between adsorbates are weakened by positive charge screening. Calculations with both single-layer adsorption model and multiple-layer adsorption model demonstrate that compressive strain at the Zr/oxide interface will provide a thermodynamic driving force for oxygen to incorporate from the surface into the bulk of Zr, while binding oxygen to the Zr surface will be easier when tensile strain is applied.
 [1] ;  [2] ;  [1] ;  [3]
  1. Univ. of Wisconsin-Madison, Madison, WI (United States). Dept. of Engineering Physics
  2. Idaho National Laboratory (INL), Idaho Falls, ID (United States)
  3. (United States). Dept. of Materials Science and Engineering
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0022-3115; TRN: US1400354
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Nuclear Materials; Journal Volume: 445; Journal Issue: 1-3
Research Org:
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; ADSORPTION; OXIDATION; ZIRCONIUM atomistic modeling; density functional modeling