First Principles and Multi-Scale Modeling of the Roles of Impurities and Dopants on Thermal Barrier Coating Failure

Abstract

Optimization of thermal barrier coating materials is the main objective of this research, in order to increase the service lifetimes of aircraft engines. To this end, it is critical to first understand mechanisms of failure, and then use those insights to design materials countermeasures. This grant supported the following research efforts in those directions: (1) Developments of ultrasoft spin-dependent pseudopotential theory and a solid state phase transition path search algorithm; (2) Applications of first principles density functional theory to: (i) monoclinic-to-tetragonal phase transformation pathway in zirconia; (ii) atomic scale fatigue in silicon and alumina; (iii) metal/ceramic interfaces (MoSi2/SiO2 and NiAl/Al2O3); (iv) adsorption of dopants (Hf, Pt) and impurities (S) on NiAl and segregation of same to NiAl/A12O3 interface; (v) formation and segregation of impurities, dopants, defects, and majority species in NiAl and alumina dopants added to alumina/Iate transition metal interfaces, with implications for high temperature catalysis.

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Document Details

Document Type
Technical Report
Publication Date
Mar 31, 2007
Accession Number
ADA466193

Entities

People

  • Emily A. Carter

Organizations

  • Princeton University

Tags

Communities of Interest

  • Advanced Electronics
  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Aluminum Oxides
  • Barrier Coatings
  • Chemical Reactions
  • Chemistry
  • Crystal Lattices
  • Density Functional Theory
  • Elements
  • Failure Mode And Effect Analysis
  • High Temperature
  • Materials
  • Mechanical Properties
  • Metals
  • Phase Transformations
  • Transition Metals
  • Transitions
  • Turbines

Fields of Study

  • Materials science

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry
  • Reinforced Composite Materials