Advertisement

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

  • Mostafa YoussefEmail author
  • Jing Yang
  • Bilge YildizEmail author
Living reference work entry

Latest version View entry history

Abstract

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.

References

  1. Abriata JP, Garcés J, Versaci R (1986) The O–Zr (Oxygen-Zirconium) system. Bull Alloy Phase Diagr 7(2):116–124CrossRefGoogle Scholar
  2. Austin IG, Mott NF (2001) Polarons in crystalline and non-crystalline materials. Adv Phys 50(7):757–812Google Scholar
  3. Baiutti F, Logvenov G, Gregori G, Cristiani G, Wang Y, Sigle W, van Aken PA, Maier J (2015) High-temperature superconductivity in space-charge regions of lanthanum cuprate induced by two-dimensional doping. Nat Commun 6:8586Google Scholar
  4. Callen HB (1985) Thermodynamics and an introduction to thermostatistics, 2nd edn. Wiley, New YorkzbMATHGoogle Scholar
  5. Cao Q, Cheng Y-F, Bi H, Zhao X, Yuan K, Liu Q, Li Q, Wang M, Che R (2015) Crystal defect-mediated band-gap engineering: a new strategy for tuning the optical properties of Ag 2 Se quantum dots toward enhanced hydrogen evolution performance. J Mater Chem A 3(40):20051–20055Google Scholar
  6. Chi Y-T, Youssef M, Sun L, Van Vliet KJ, Yildiz B (2018) Accessible switching of electronic defect type in SrTiO3 via biaxial strain. Phys Rev Mater 2(5):055801Google Scholar
  7. Cox B (2005) Some thoughts on the mechanisms of in-reactor corrosion of zirconium alloys. J Nucl Mater 336(2):331–368Google Scholar
  8. Emin D, Holstein T (1969) Studies of small-polaron motion IV. Adiabatic theory of the Hall effect. Ann Phys 53(3):439–520Google Scholar
  9. Erhart P, Albe K (2006) First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide. Phys Rev B 73(11):115207Google Scholar
  10. Fergus JW (2006) Electrolytes for solid oxide fuel cells. J Power Sources 162(1):30–40ADSGoogle Scholar
  11. Foster AS, Lopez Gejo F, Shluger AL, Nieminen RM (2002a) Vacancy and interstitial defects in hafnia. Phys Rev B 65(17):174117Google Scholar
  12. Foster AS, Shluger AL, Nieminen RM (2002b) Mechanism of Interstitial Oxygen Diffusion in Hafnia. Phys Rev Lett 89(22):225901Google Scholar
  13. Franciosi A, Van de Walle CG (1996) Heterojunction band offset engineering. Surf Sci Rep 25(1):1–140Google Scholar
  14. Freysoldt C, Grabowski B, Hickel T, Neugebauer J, Kresse G, Janotti A, Van de Walle CG (2014) First-principles calculations for point defects in solids. Rev Mod Phys 86(1):253–305Google Scholar
  15. Gavartin JL, Muñoz Ramo D, Shluger AL, Bersuker G, Lee BH (2006) Negative oxygen vacancies in HfO2 as charge traps in high-k stacks. Appl Phys Lett 89(8):082908Google Scholar
  16. Goodenough JB (1971) Metallic oxides. Prog Solid State Chem 5:145–399CrossRefGoogle Scholar
  17. Hatano Y, Sugisaki M (1997) Auger Electron Spectroscopy Study of Oxidation Behavior of Iron and Chromium in Zr(Fe,Cr)2 Precipitate in Zircaloy-4. J Nucl Sci Technol 34(3):264–268Google Scholar
  18. Henkelman G, Uberuaga BP, Jónsson H (2000) A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113(22):9901–9904Google Scholar
  19. Holstein T (2000) Studies of Polaron Motion: Part II. The ‘Small’ Polaron. Ann Phys 281(1):725–773Google Scholar
  20. Kalinin SV, Spaldin NA (2013) Functional Ion Defects in Transition Metal Oxides. Science 341(6148):858–859Google Scholar
  21. Kalinin SV, Borisevich A, Fong D (2012) Beyond Condensed Matter Physics on the Nanoscale: The Role of Ionic and Electrochemical Phenomena in the Physical Functionalities of Oxide Materials. ACS Nano 6(12):10423–10437Google Scholar
  22. Kasamatsu S, Tada T, Watanabe S (2011) Theoretical analysis of space charge layer formation at metal/ionic conductor interfaces. Solid state ion, 183(1):20–25CrossRefGoogle Scholar
  23. Kofstad P, Ruzicka DJ (1963) On the Defect Structure of ZrO2 and HfO2. J Electrochem Soc 110(3):181–184CrossRefGoogle Scholar
  24. Kohan AF, Ceder G, Morgan D, Van de Walle CG (2000) First-principles study of native point defects in ZnO. Phys Rev B 61(22):15019–15027Google Scholar
  25. Kohn W (1965) Self-Consistent Equations Including Exchange and Correlation Effects. Phys Rev 140(4A):A1133–A1138ADSMathSciNetCrossRefGoogle Scholar
  26. Lankhorst MHR, Bouwmeester HJM, Verweij H (1997) Thermodynamics and Transport of Ionic and Electronic Defects in Crystalline Oxides. J Am Ceram Soc 80(9):2175–2198Google Scholar
  27. Lee JH, Selloni A (2014) TiO2/Ferroelectric Heterostructures as Dynamic Polarization-Promoted Catalysts for Photochemical and Electrochemical Oxidation of Water. Phys Rev Lett 112(19):196102Google Scholar
  28. Lu Q, Yildiz B (2016) Voltage-Controlled Topotactic Phase Transition in Thin-Film SrCoOx Monitored by In Situ X-ray Diffraction. Nano Lett 16(2):1186–1193Google Scholar
  29. Madsen GKH, Singh DJ (2006) BoltzTraP. A code for calculating band-structure dependent quantities. Comput Phys Commun 175(1):67–71Google Scholar
  30. Maier J (2004) Physical chemistry of ionic materials: ions and electrons in solids. John Wiley & Sons, ChichesterCrossRefGoogle Scholar
  31. Marcus RA (1993) Electron transfer reactions in chemistry. Theory and experiment. Rev Mod Phys 65(3):599–610Google Scholar
  32. Marcus RA, Sutin N (1985) Electron transfers in chemistry and biology. Biochim Biophys Acta BBA – Rev Bioenerg 811(3):265–322CrossRefGoogle Scholar
  33. Markowich PA, Ringhofer CA, Schmeiser C (1990) Semiconductor equations. Springer-Verlag, WienCrossRefGoogle Scholar
  34. Minh NQ (1993) Ceramic Fuel Cells. J Am Ceram Soc 76(3):563–588ADSCrossRefGoogle Scholar
  35. Pêcheur D, Lefebvre F, Motta AT, Lemaignan C, Wadier JF (1992) Precipitate evolution in the Zircaloy-4 oxide layer. J Nucl Mater 189(3):318–332Google Scholar
  36. Perdew JP (2013) Climbing the ladder of density functional approximations. MRS Bull 38(9):743–750Google Scholar
  37. Polfus JM, Bjørheim TS, Norby T, Bredesen R (2016) Surface defect chemistry of Y-substituted and hydrated BaZrO3 with subsurface space-charge regions. J Mater Chem A 4(19):7437–7444Google Scholar
  38. Schmalzried H (1995) Chemical kinetics of solids. VCH Verlagsgesellschaft mbH, WeinheimCrossRefGoogle Scholar
  39. Smyth DM (2000) The defect chemistry of metal oxides. Defect chem met oxides DM Smyth, p 304, Foreword DM Smyth. Oxf Univ Press, ISBN-10 0195110145, ISBN-13 9780195110142. p 304Google Scholar
  40. Souza RAD (2009) The formation of equilibrium space-charge zones at grain boundaries in the perovskite oxide SrTiO3. Phys Chem Chem Phys 11(43):9939–9969Google Scholar
  41. Tilley RJ (2008) Defects in solids. John Wiley & Sons, vol. 4Google Scholar
  42. Todorova M, Neugebauer J (2014) Extending the Concept of Defect Chemistry from Semiconductor Physics to Electrochemistry. Phys Rev Appl 1(1):014001Google Scholar
  43. Van de Walle CG, Martin RM (1987) Theoretical study of band offsets at semiconductor interfaces. Phys Rev B 35(15):8154?–8165Google Scholar
  44. Voter AF (2007) Introduction to the kinetic monte carlo method. In: Sickafus KE, Kotomin EA, Uberuaga BP (eds) Radiation effects solids. Springer, Netherlands, pp 1–23Google Scholar
  45. Wachsman ED, Lee KT (2011) Lowering the Temperature of Solid Oxide Fuel Cells. Science 334(6058):935–939Google Scholar
  46. Wang Z, Bevan KH (2016) Exploring the impact of semicore level electronic relaxation on polaron dynamics: An adiabatic ab initio study of FePO4. Phys Rev B 93(2):024303Google Scholar
  47. Yang J, Youssef M, Yildiz B (2017) Predicting point defect equilibria across oxide hetero-interfaces: model system of ZrO2/Cr2O3. Phys Chem Chem Phys 19(5):3869–3883Google Scholar
  48. Yang J, Youssef M, Yildiz B (2018) Oxygen self-diffusion mechanisms in monoclinic Zr2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations. Phys Rev B 97(2):024114Google Scholar
  49. Youssef M, Yildiz B (2012) Intrinsic point-defect equilibria in tetragonal ZrO2: Density functional theory analysis with finite-temperature effects. Phys Rev B 86(14):144109Google Scholar
  50. Youssef M, Yildiz B (2014) Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO2. Phys Rev B 89(2):024105Google Scholar
  51. Youssef M, Yang M, Yildiz B (2016) Doping in the Valley of Hydrogen Solubility: A Route to Designing Hydrogen-Resistant Zirconium Alloys. Phys Rev Appl 5(1):014008Google Scholar
  52. Youssef M, Van Vliet KJ, Yildiz B (2017a) Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field. Phys Rev Lett 119(12):126002Google Scholar
  53. Youssef M, Yildiz B, Vliet KJV (2017b) Thermomechanical stabilization of electron small polarons in \(\mathrm{SrTi}{\mathrm{O}}_{3}\) assessed by the quasiharmonic approximation. Phys Rev B 95(16):161110Google Scholar
  54. Žguns PA, Ruban AV, Skorodumova NV (2017) Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study. Phys Chem Chem Phys 19(39):26606–26620Google Scholar
  55. Zhang SB, Wei S-H, Zunger A (2001) Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO. Phys Rev B 63(7):075205Google Scholar

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

Personalised recommendations