Electronic Structure and Mechanical Properties of Metals and Intermetallics

Abstract

State-of-the-art first-principles electronic structure calculations based on the full-potential linear-muffin-tin-orbital method and the pseudopotential method were employed to study systematically: 1) The dislocation core properties of the clean aluminum and silver systems; 2) The effect of sampling scheme of the misfit energy across the glide plane; 3) The Hydrogen-enhanced local plasticity in aluminum; 4) The correlation of the topology of the electronic charge density with the energetics and stability of planar faults in fcc metals; 5) The grain boundary sliding properties in aluminum and the effect of a vacancy on the grain boundary migration; 6) The effect of hydrogenation on the electronic structure of single-walled carbon nanotubes; 7)The electronic structure of metal/ceramic interfaces between Al2O3 and titanium overlayers; 8) The adsorption properties of a monomer H2O molecule on the Ni3Al (001) surface; and (9) The dislocation core properties of Cu-Al alloys.

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Document Details

Document Type
Technical Report
Publication Date
Dec 10, 2004
Accession Number
ADA429805

Entities

People

  • Nicholas Kioussis

Organizations

  • California State University, Northridge

Tags

Communities of Interest

  • Advanced Electronics
  • Air Platforms

DTIC Thesaurus Topics

  • Advanced Materials
  • Carbon Nanotubes
  • Chemistry
  • Crack Tips
  • Density Functional Theory
  • First Principles Calculations
  • Fullerenes
  • Material Degradation Processes
  • Materials
  • Materials Laboratories
  • Materials Science
  • Mechanical Properties
  • Mechanics
  • Multiscale Modeling
  • Optical Properties
  • Physical Properties
  • Plastic Properties

Readers

  • Materials Science and Engineering.
  • Powder metallurgy of Titanium alloys.
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene
  • Space