NDLI: Predicting point defect equilibria across oxide hetero-interfaces: model system of ZrO2/Cr2O3

Content Provider	Royal Society of Chemistry (RSC)
Author	Yildiz, Bilge Yang, Jing Youssef, Mostafa
Copyright Year	2017
Abstract	We present a multi-scale approach to predict equilibrium defect concentrations across oxide/oxide hetero-interfaces. There are three factors that need to be taken into account simultaneously for computing defect redistribution around the hetero-interfaces: the variation of local bonding environment at the interface as epitomized in defect segregation energies, the band offset at the interface, and the equilibration of the chemical potentials of species and electrons via ionic and electronic drift-diffusion fluxes. By including these three factors from the level of first principles calculation, we build a continuum model for defect redistribution by concurrent solution of Poisson's equation for the electrostatic potential and the steady-state equilibrium drift-diffusion equation for each defect. This model solves for and preserves the continuity of the electric displacement field throughout the interfacial core zone and the extended space charge zones. We implement this computational framework to a model hetero-interface between the monoclinic zirconium oxide, m-ZrO2, and the chromium oxide Cr2O3. This interface forms upon the oxidation of zirconium alloys containing chromium secondary phase particles. The model explains the beneficial effect of the oxidized Cr particles on the corrosion and hydrogen resistance of Zr alloys. Under oxygen rich conditions, the ZrO2/Cr2O3 heterojunction depletes the oxygen vacancies and the sum of electrons and holes in the extended space charge zone in ZrO2. This reduces the transport of oxygen and electrons thorough ZrO2 and slows down the metal oxidation rate. The enrichment of free electrons in the space charge zone is expected to decrease the hydrogen uptake through ZrO2. Moreover, our analysis provides a clear anatomy of the components of interfacial electric properties; a zero-Kelvin defect-free contribution and a finite temperature defect contribution. The thorough analytical and numerical treatment presented here quantifies the rich coupling between defect chemistry, thermodynamics and electrostatics which can be used to design and control oxide hetero-interfaces.
Starting Page	3869
Ending Page	3883
Page Count	15
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	5
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp04997d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Electric potential Convection\u2013diffusion equation Oxygen Monoclinic crystal system Hydrogen Space charge Poisson distribution Anatomy Computational chemistry Zirconium Poisson Corrosion Chromium Zirconium dioxide Electrostatics Electric displacement field Heterojunction
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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