Energy Trapping, Release, and Transport in Three Dimensional Energetic Solids and Molecular Crystals.

Abstract

This report describes the development and implementation of a general theoretical approach to describing the properties of defects and impurities in non-metallic solid systems as well as its bulk properties. This approach combines fully correlated, fully self consistent electronic structure determination of the electrical and mechanical properties associated with neutral or charged defects/impurities in or on a non-metal. The system remote from the defect is described by the shell model which incorporates self consistently, host polarization and distoration. This results in our being able to obtain absolute energies of the impurity ions in the host and their interaction. The model is free of adjustable or undefines parameters. This project is of non-trivial magnitude and the current computer implementation, consists of a program, ICECAP, which is about 100,000 statements long.

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Document Details

Document Type
Technical Report
Publication Date
Jun 30, 1986
Accession Number
ADA174012

Entities

People

  • A. B. Kunz

Organizations

  • Michigan Technological University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Structures
  • Band Theory Of Solids
  • Chemistry
  • Computational Science
  • Crystal Lattice Vibrations
  • Crystal Lattices
  • Crystal Structure
  • Electronic Structure Theory
  • Energy Bands
  • Energy Levels
  • Energy Transfer
  • First Principles Calculations
  • Ionization
  • Molecular Physics
  • Solid State Physics
  • Spectra
  • Spectroscopy

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Software Engineering.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene