Strain-induced phase and oxygen-vacancy stability in ionic interfaces from first-principles calculations

Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; Weber, William J.

doi:10.1021/jp507876m

Title: Strain-induced phase and oxygen-vacancy stability in ionic interfaces from first-principles calculations

Journal Article · Wed Dec 03 00:00:00 EST 2014 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp507876m· OSTI ID:1185425

Aidhy, Dilpuneet S. ^[1]; Liu, Bin ^[1]; Zhang, Yanwen ^[1]; Weber, William J. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Understanding interfacial chemistry is becoming crucial in materials design for heterointerfaces. Using density functional theory, we elucidate the effect of strained interfaces on phase and oxygen-vacancy stability for CeO2 | ZrO2, ThO2 | ZrO2 and CeO2 | ThO2 interfaces. The calculations show that ZrO2 transforms from cubic fluorite to the orthorhombic columbite under tensile strain providing evidence of a previous experimental speculation of an unrecognized ZrO2 phase. We also show that oxygen vacancies could be preferably stabilized on either side of the interface by manipulating strain. We predict that they are stable in tensile-strain, and unstable in compressivestrained materials.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185425

Journal Information:: Journal of Physical Chemistry. C, Vol. 118, Issue 51; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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