First Principles and Multiscale Modeling of Spallation and Erosion of Gun Tubes

Abstract

This presents the final report for 1.5 years of research at Princeton by the PI and her group on the gun tube erosion problem. During this period, a new quantum mechanics simulation tool was developed and interfacial materials chemistry aspects of the gun tube erosion problem were investigated. Specifically, ultrasoft spin-dependent pseudopotential density functional theory (DFT) was developed, which provides an accurate and efficient ab initio description of magnetic transition metals such as Fe. DFT was used to evaluate the structure and stability of a multilayer protective coating for steel comprised of MoSi2 and SiO2, as an alternative for the usual chrome coating. Properties of the Cr/Fe interface were also calculated and the origin of the stability of the chrome coating identified. Pathways for common propellants CO and H2S adsorption, diffusion, and dissociation on Fe and Fe alloy surfaces were also investigated. These findings were reported in five journal publications, with two more publications in press.

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Document Details

Document Type
Technical Report
Publication Date
Aug 14, 2005
Accession Number
ADA459432

Entities

People

  • Emily A. Carter

Organizations

  • Princeton University

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies
  • Human Systems

DTIC Thesaurus Topics

  • Abstracts
  • Chemical Reactions
  • Chemistry
  • Coatings
  • Computer Simulations
  • Density Functional Theory
  • Electrons
  • Failure Mode And Effect Analysis
  • Material Degradation Processes
  • Materials
  • Materials Science
  • Mechanical Properties
  • Mechanics
  • Multiscale Modeling
  • Protective Coatings
  • Surface Chemistry
  • Transition Metals

Readers

  • Computational Fluid Dynamics (CFD)
  • Electronics Engineering
  • Quantum Chemistry

Technology Areas

  • Quantum Computing