Defect Equilibria and Kinetics in Crystalline Insulating Oxides: Bulk and Hetero-Interfaces

  • Mostafa YoussefEmail author
  • Jing Yang
  • Bilge YildizEmail author
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Metal oxides fuel our modern technology. In order to sustain a continuous technological advancement, we strive to understand, predict, and control the behavior of metal oxides under different thermodynamic conditions. Since defects are responsible for the major part of the properties of metal oxides, it is highly desirable to have powerful predictive models for defect equilibria and kinetics in oxides and their interfaces. In this chapter we show that a fruitful coupling between electronic structure methods, thermodynamics, electrostatics, and transport theory provides a coherent framework for the study of defect equilibria and kinetics of metal oxides, in their bulk as well as near their interfaces. We present demonstrations of this framework on the ZrO2 model system and discuss the remaining fronts that need further research and method development efforts.


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Copyright information

© Springer Nature Switzerland AG 2019

Authors and Affiliations

  1. 1.Department of Mechanical EngineeringThe American University in CairoNew CairoEgypt
  2. 2.Department of Materials Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA
  3. 3.Department of Nuclear Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA

Section editors and affiliations

  • Cesare Franchini
    • 1
  • Bilge Yildiz
    • 2
  1. 1.Faculty of Physics and Center for Computational Materials ScienceUniversity of ViennaViennaAustria
  2. 2.Materials Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA

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