Atomic Processes, and Thermal and Mechanical Properties of Nanophase Ceramics via Multimillion Particle Parallel Molecular Dynamics Simulations

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9412965 This computationally intensive research will investigate the relationship between structure and physical properties of nanophase ceramics with multimillion particle molecular dynamics simulations on parallel computers. Synthesized by in situ consolidation of nanometer size clusters, nanophase materials possess ultrafine microstructures with a large fraction of atoms residing in grain boundaries. Nanophase ceramics display superior mechanical properties and have much lower sintering temperature. Multimillion particle simulations will be performed with interparticle potentials that include effects of charge transfer, electronic polarizabilities, steric repulsion, and covalent interactions. The purpose of these atomistic simulations will be to determine (1) structural correlations, in particular the nature of defects in nanophase ceramics; (2) kinetic roughening of interfaces; (3) atomic diffusion and other dynamical processes; (4) thermal properties of nanophase ceramics; and (5) mechanical properties including crack propagation and fracture and the mechanism of ductility in nanostructured ceramics. %%% The computational research will utilize a number of parallel computers to determine the properties of a new class of ceramic materials. The research will involve developing new computer codes for these next generation computers and carrying out sophisticated computations. The use of parallel machines and large numbers of interacting particles will allow realistic simulations to be carried out.