Energy Trapping, Release, and Transport in Three-Dimensional Energetic Solids and Molecular Crystals: Theory of Defects and Impurities.
Abstract
In this report we describe progress in developing and implementing a general theoretical approach to describing the properties of defects and impurities of a general nature in nonmetallic solid systems. 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 distortion. 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 undefined parameters. This project is of non-trivial magnitude and the current computer implementation, which is functional in our laboratory, consists of a program, ICECAP, which is about 100,000 statements long. Originator supplied keywords include: Energetic solids, Molecular solids, Clusters, Defects, Impurities, and ICECAP.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 31, 1984
- Accession Number
- ADA151071
Entities
People
- A. B. Kunz
Organizations
- Michigan Technological University