Multimillion Atom Molecular-Dynamics Simulations of Ceramic Materials on Parallel Computers

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9711903 Kalia and Vashishta These senior PI's are well known as leaders in multi- particle (involving more than million particles) simulations of critical material properties. They are also pioneers in educational innovation by introducing and successfully managing a dual degree program with a Ph.D. in Physics and an MS in Computer Science. This grant, to a university in an EPSCOR state, is a renewal of their research program. Specifically, it contains three foci: (1) Residual stresses, nucleation and growth of cracks and delamination at Al/AlO3 and Al/SiC interfaces; (2) The structure-mechanical properties relationship and dynamics of consolidation and fracture in nanophase ceramic composites and (3) Stresses and strains a as function of density, stoichiometry and thickness of ceramic coatings on metals and semiconductors. %%% The two senior collaborators form an EPSCOR state have clearly emerged as leaders in the new field of massively parallel, multi-particle atomistic simulation of critical material properties. Supported by state of the art computing resources, they are studying the details of growth and mechanical properties of ceramics and ceramic coatings on metals and semiconductors. They are also studying the characteristic growth of a crack-tip front in fracture of materials. ***