Accession Number : ADA331399

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

Descriptive Note : Final rept. 1 Sep 94-31 Aug 97,

Corporate Author : LOUISIANA STATE UNIV BATON ROUGE DEPT OF PHYSICS AND ASTRONOMY

Personal Author(s) : Kalia, Rajiv K. ; Vashishta, Priya

PDF Url : ADA331399

Report Date : AUG 1997

Pagination or Media Count : 25

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.

Descriptors :   *CERAMIC MATERIALS, *TITANIUM DIOXIDE, MECHANICAL PROPERTIES, HYPERVELOCITY IMPACT, STUDENTS, INTERFACES, SILICON DIOXIDE, STRUCTURAL PROPERTIES, GRAPHITE, AMORPHOUS MATERIALS, CORRELATION, SURFACE PROPERTIES, PERIODICALS, SINTERING, SOLID PHASES, SOLAR PHYSICS.

Subject Categories : Ceramics, Refractories and Glass
      Properties of Metals and Alloys
      Mechanics

Distribution Statement : APPROVED FOR PUBLIC RELEASE