Theoretical Prediction of the Heat of Formation, Density, and Relative Sensitivity for 3,7-dinitro-[1,2,4]triazolo[5,1-c][1,2,4] triazin-4-amine

Abstract

Using a series of scripts developed by the US Army Research Laboratory, written to dramatically simplify the computation of crystalline density and heat of formation, the performance properties for the 3,7-dinitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4 -amine notional energetic material were evaluated. Additionally, a qualitative estimation of the impact sensitivity has been calculated. This report outlines the procedures used to generate this information, as well as Cheetah calculations using the predicted crystalline density and heat of formation.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2015
Accession Number
ADA620034

Entities

People

  • Edward F.C. Byrd

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Weapons Technologies

DTIC Thesaurus Topics

  • Buildings And Structures
  • Bulk Materials
  • Computations
  • Crystal Structure
  • Density Functional Theory
  • Electron Density
  • Electrons
  • Energetic Materials
  • Energy
  • Equations
  • Heat Energy
  • Heat Of Formation
  • Materials
  • Military Research
  • Phase
  • Sensitivity
  • Solid Phases

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry