Role of Nanometer-Scale Mechanical Responses of Hybrid Ceramic-Based Materials on Toughening

Abstract

We used classical molecular dynamics simulations to identify the nanometer-scale mechanisms by which a ceramic-based hybrid composite of PMMA and Al2O3 responds to mechanical deformation. The influence of factors such as the arrangement of the phases in lamellar and brick-and-mortar structures, atomic-scale roughness of the Al2O3 phases, and attachment of molecular grafts to the Al2O3 were explored. We also used first-principles, density functional theory calculations to examine the way in doping of yttrium aluminum garnet (YAG) influenced its optical properties. In particular, the identity of the dopants, their location within YAG unit cell, and their concentrations were considered with guidance from experimental data from Lawrence Livermore National Laboratory.

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Document Details

Document Type
Technical Report
Publication Date
Jul 06, 2014
Accession Number
AD1000457

Entities

People

  • Susan B. Sinnott

Organizations

  • University of Florida

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Band Structures
  • Biocomposites
  • Computational Science
  • Density Functional Theory
  • Energy Gaps
  • Engineering
  • Heat Of Vaporization
  • Materials
  • Materials Science
  • Mechanical Properties
  • Modulus Of Elasticity
  • Molecular Dynamics
  • Optical Properties
  • Simulations
  • Students
  • Surface Roughness
  • Yttrium Aluminum Garnet

Fields of Study

  • Materials science

Readers

  • Computational Modeling and Simulation
  • Organizational Process Management (OPM).
  • Reinforced Composite Materials