Structure, Bonding, and Adhesion of Materials Interfaces With Density Functional Theory: Cr/Fe, SiC/Fe, MoSi2/Ni

Abstract

SiC/Fe and MoSi2/Ni interfaces are investigated using first principles calculations in order to determine the structure of the interfaces and calculate ideal adhesion energies. As a baseline for comparison, calculations were also performed on the Cr/Fe interface, which shows strong adhesion, even stronger than the intrinsic adhesion of Fe. Both ceramic/metal interfaces show good adhesion. Evidence of Si-Fe and Si-Ni covalent bonding is seen at the respective interfaces.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2006
Accession Number
ADA481659

Entities

People

  • D. Johnson
  • Emily A. Carter

Organizations

  • Princeton University

Tags

Communities of Interest

  • Advanced Electronics
  • Air Platforms
  • Energy and Power Technologies
  • Ground and Sea Platforms

DTIC Thesaurus Topics

  • Adhesion
  • Barrier Coatings
  • Bonding
  • Chemistry
  • Coatings
  • Density Functional Theory
  • Electron Density
  • Electrons
  • First Principles Calculations
  • Gas Turbines
  • Magnetic Moments
  • Materials
  • Melting Point
  • Physical Chemistry
  • Substrates
  • Turbine Blades
  • Turbines

Readers

  • Quantum Chemistry
  • Surface Coatings Technology.