Electronic Structures and Mechanical Properties of 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 electronic structure of the "clean" tilt Sigma 5 grain boundary in Ni3Al; (2) The effect of hydrogen on the Sigma 5 grain boundary in Ni3Al; (3) The generalized stacking fault energy surface and dislocation properties of 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 and the effect of vacancy on the grain boundary migration; (6) The unusual magnetic properties of the Cerium monopnictides and monochalcogenides; and (7) The ground state properties of the one dimensional Hubbard model at half filling in the presence of a magnetic field.

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Document Details

Document Type
Technical Report
Publication Date
Dec 15, 2000
Accession Number
ADA388917

Entities

People

  • Nicholas Kioussis

Organizations

  • California State University, Northridge

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Charge Density
  • Computer Simulations
  • Crystal Structure
  • Crystals
  • First Principles Calculations
  • Grain Boundaries
  • Ground State
  • Magnetic Fields
  • Magnetic Moments
  • Magnetic Properties
  • Materials
  • Materials Science
  • Mechanical Properties
  • Scientists
  • Spin-Orbit Interaction
  • Students
  • Subatomic Particles

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene
  • Space