Structure and Interface Properties of Nanophase Ceramics: Multimillion Particle Molecular-Dynamics Simulations on Parallel Computer.

Abstract

Large-scale molecular-dynamics (MD) simulations were performed to investigate: (1) sintering process, structural correlations, and mechanical behavior including dynamic fracture in microporous and nanophase Si3N4; (2) crack-front propagation in amorphous silica; (3) hypervelocity impact damage in diamond films and crack-front instabilities in graphite; (4) phonons in graphitic tubules; and (5) amorphization and fracture in nanowires. The simulations were carried out with highly efficient multiscale algorithms and dynamic load-balancing schemes for mapping irregular atomistic simulations on distributed-memory parallel architectures. These research activities resulted in twenty-four journal publications and thirty invited presentations. Two graduate students received dual-degrees--Ph.D. in physics and a M.S. from the Department of Computer science--during the course of this project.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Aug 01, 1997
Accession Number
ADA331399

Entities

People

  • Priya Vashishta
  • Rajiv K. Kalia

Organizations

  • Louisiana State University

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Ceramic Materials
  • Computer Science
  • Computer Simulations
  • Crystal Structure
  • Dynamic Loads
  • Dynamics
  • Elastic Properties
  • Material Degradation Processes
  • Materials
  • Materials Laboratories
  • Materials Processing
  • Materials Science
  • Mechanical Properties
  • Molecular Dynamics
  • Particles
  • Scattering
  • Silicon Carbide

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Materials Science and Engineering.
  • Nanocomposite Materials Science

Technology Areas

  • Hypersonics