Lithium Borides - High Energy Materials

Abstract

A theoretical research investigation of materials that are potential additives for solid hydrogen rocket fuels is investigated. The ab initio calculations show that mixed clusters of boron and lithium prefer to have an electronegative boron atom at the middle, surrounded by positively charged lithium. The bonding is ionic, and not very directional. There is extensive bridging by the lithium atoms to form nonclassical structures. Upon replacement of boron by aluminum, the clusters are more metallic and quite different. The aluminum stays at the edge of the cluster, more segregated. A great deal of energy will be lost if mixed boron-lithium clusters are formed (relative to the energy of pure lithium clusters), up to around 6 or 7 lithium. After that, the boron atom is saturated and further lithium addition has the same aggregation energy as pure lithium clusters.

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Document Details

Document Type
Technical Report
Publication Date
Feb 28, 2000
Accession Number
ADA375216

Entities

People

  • Koop Lammertsma
  • Tracy P. Hamilton

Organizations

  • University of Alabama at Birmingham

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Alkenes
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Crystal Structure
  • Density Functional Theory
  • Elements
  • Energy
  • Explosives
  • First Principles Calculations
  • High Energy
  • Materials
  • Molecular Orbital Theory
  • Organic Chemistry

Readers

  • Atmospheric Science / Meteorology, specifically Wind Wave Turbulence.
  • Combustion science or combustion engineering.
  • Quantum Chemistry