TY - JOUR
T1 - Effect of surface strain on oxygen adsorption on Zr (0 0 0 1) surface
AU - Wang, X.
AU - Khafizov, M.
AU - Szlufarska, I.
N1 - Funding Information:
This work was supported through INL Laboratory Directed Research & Development (LDRD) Program under DOE Idaho Operations Office Contract DE-AC07-05ID14517. The authors also gratefully acknowledge use of computational facilities supported by the University of Wisconsin Materials Research Science and Engineering Center (DMR-1121288). We would like to thank Dr. Chao Jiang from Computational Materials Group, UW-Madison for helpful discussions.
PY - 2014
Y1 - 2014
N2 - 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.
AB - 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.
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U2 - 10.1016/j.jnucmat.2013.10.046
DO - 10.1016/j.jnucmat.2013.10.046
M3 - Article
AN - SCOPUS:84888183163
SN - 0022-3115
VL - 445
SP - 1
EP - 6
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 1-3
ER -