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First principles based predictions of the toughness of a metal/oxide interface

  • Yong Jiang , Yueguang Wei , John R. Smith , John W. Hutchinson and Anthony G. Evans
Published/Copyright: June 11, 2013
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 101 Issue 1

Abstract

We describe a first-principles-based strategy to predict the macroscopic toughness of a γ-Ni(Al)/α-Al2O3 interface. Density functional theory calculations are used to ascertain energy changes upon displacing the two materials adjacent to the interface, with relaxation conducted over all atoms located within adjoining rows. Traction/displacement curves are obtained from derivatives of the energy. Calculations are performed in mode I (opening), mode II (shear) and at a phase angle of 45°. The shear calculations are conducted for displacements along <110> and <112> of the Ni lattice. A generalized interface potential function is used to characterize the results. Initial fitting to both the shear and normal stress results is required to calibrate the unknowns. Thereafter, consistency is established by using the potential to predict other traction quantities. The potential is incorporated as a traction/displacement function within a cohesive zone model and used to predict the steady-state toughness of the interface. For this purpose, the plasticity of the Ni alloy must be known, including the plasticity length scale. Measurements obtained for a γ-Ni superalloy are used and the toughness predicted over the full range of mode mixity. Additional results for a range of alloys are used to demonstrate the influences of yield strength and length scale.

Keywords: Toughness; Interface; Density functional theory; Multi-scale modeling; Cohesive zone
† Correspondence address Prof. John Smith, Materials Department, University of California, Santa Barbara 1355 B Engineering II, University of California, Santa Barbara California, 93106-5050, U. S. A. Tel.: +1 248 496 1874, Fax: +1 248 642 6219, E-mail:

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Received: 2009-4-7
Accepted: 2009-10-21
Published Online: 2013-06-11
Published in Print: 2010-01-01

© 2010, Carl Hanser Verlag, München

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https://doi.org/10.3139/146.110254
Keywords for this article
Toughness; Interface; Density functional theory; Multi-scale modeling; Cohesive zone

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. Editorial
  5. The 7th International Workshop on Interfaces: New Materials via Interfacial Control
  6. Basic
  7. First principles based predictions of the toughness of a metal/oxide interface
  8. The role of interfaces in the behavior of magnetic tunnel junction structures
  9. Applications of aberration corrected scanning transmission electron microscopy and electron energy loss spectroscopy to thin oxide films and interfaces
  10. Van der Waals-London dispersion interaction framework for experimentally realistic carbon nanotube systems
  11. Determination of grain boundary potentials in ceramics: Combining impedance spectroscopy and inline electron holography
  12. Grain boundary plane distributions in aluminas evolving by normal and abnormal grain growth and displaying different complexions
  13. Theoretical study on the structure and energetics of intergranular glassy film in Si3N4-SiO2 ceramics
  14. Inter-granular glassy phases in the low-CaO-doped HIPed Si3N4 ceramics: a review
  15. Applied
  16. Sintering of fully faceted crystalline particles
  17. Grain growth kinetics and segregation in yttria tetragonal zirconia polycrystals
  18. A new method to measure monoclinic depth profile in zirconia-based ceramics from X-ray diffraction data
  19. The role of Si impurities in the transient dopant segregation and precipitation in yttrium-doped alumina
  20. Using microfabricated devices to determine the fracture strength of materials
  21. Spark plasma sintering of self-doped alumina powders
  22. High density carbon materials obtained at relatively low temperature by spark plasma sintering of carbon nanofibers
  23. Application of new forming and sintering techniques to obtain hydroxyapatite and β-TCP nanostructured composites
  24. Silver-hydroxyapatite nanocomposites as bactericidal and fungicidal materials
  25. Cu-Ni-YSZ anodes for solid oxide fuel cell by mechanical alloying processing
  26. Rapid transient-liquid-phase bonding of Al2O3 with microdesigned Ni/Nb/Ni interlayers
  27. DGM News
  28. Personal
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