Role of Nanometer-Scale Mechanical Responses of Hybrid Ceramic-Based Materials on Toughening
Technical Report,01 Apr 2012,31 May 2013
University of Florida - Gainesville Gainesville United States
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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.
- Atomic and Molecular Physics and Spectroscopy