Molecular Orbitals and the Atomistics of Fracture.

Abstract

Self-consistent-field Xalpha scattered-wave (SCF-Xa-SW) cluster molecular-orbital models have been constructed for grain-boundary embrittlement of metals. Two specific examples are presented: (1) the embrittlement of nickel by sulfur and (2) the embrittlement of iron by hydrogen. (Author)

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Document Details

Document Type
Technical Report
Publication Date
Jul 28, 1981
Accession Number
ADA102628

Entities

People

  • C. L. Briant
  • Keith H. Johnson
  • M. E. Eberhart
  • R. P. Messmer

Organizations

  • Massachusetts Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Atoms
  • Crystal Structure
  • Electron Density
  • Electrons
  • Energy Levels
  • Engineering
  • Fermi Levels
  • Grain Boundaries
  • Heat Of Activation
  • Massachusetts
  • Materials
  • Materials Science
  • Military Research
  • Molecular Orbital Theory
  • Transition Metals
  • Transitions
  • United States

Fields of Study

  • Physics

Readers

  • Materials Science (Mechanical Engineering).
  • Materials Science and Engineering.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Space