FRG: Multiscale Simulation of Atomistic Processes in Nanostructured Materials

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0085344KaliaThis award supports a Focused Research Group at Louisiana State University for research and education on computational materials. The grant is jointly supported by the Division of Materials Research and the Division for Advanced Computational Infrastructure and Research and is a blend of condensed matter physics, materials science and computer science. The objective of the research is to understand how the bonding between dissimilar materials at the atomic level determines structure and macroscopic properties such as adhesion, friction, stiffness, and fracture toughness. The research will focus on: (1) ceramic composites (SiC fibers coated with silica in a Si3N4 matrix and aluminum oxide matrix containing aluminum oxide fibers coated with LaPO4); (2) metal/ceramic interfaces (Al/SiC and Ti/TiO2) and nanostructured composites of passivated metallic nanoparticles; and (3) oxidation, fracture and nanoindentation in these materials.These applications require a methodology that can describe physical and mechanical processes over several decades of length scales. Quantum mechanical (QM) simulations based on the density functional theory will be preformed in regions where atomic bonds are formed or broken; molecular dynamics (MD) simulations will be carried out in nonlinear regions surrounding the QM region; and the finite-element (FE) approach with constitutive input from QM or MD calculations will be used in regions far away from the process zones. The QM, MD, and FE schemes will be integrated with an approach based on control theory. Algorithms will be designed to carry out these hybrid QM/MD/FE simulations in a metacomputing environment with multiple parallel machines, mass storage devices, and immersive and interactive virtual environments on a Grid with high-speed networks.The Concurrent Computing Laboratory for Materials Simulation, where the research will be performed, has a record of innovative educational activities including a joint MS/PhD program in computer science and physics. Efforts are underway for a joint masters degree in computer science and applied physics. In addition, a web-based computational physics course is being taught simultaneously at LSU and the Delft University of Technology in The Netherlands. As part of this grant, a workshop will be established to mentor and recruit minority students.%%%This award supports a Focused Research Group at Louisiana State University for research and education on computational materials. The grant is jointly supported by the Division of Materials Research and the Division for Advanced Computational Infrastructure and Research and is a blend of condensed matter physics, materials science and computer science. The objective of the research is to understand how the bonding between dissimilar materials at the atomic level determines structure and macroscopic properties such as adhesion, friction, stiffness, and fracture toughness. The Concurrent Computing Laboratory for Materials Simulation, where the research will be performed, has a record of innovative educational activities including a joint MS/PhD program in computer science and physics. Efforts are underway for a joint masters degree in computer science and applied physics. In addition, a web-based computational physics course is being taught simultaneously at LSU and the Delft University of Technology in The Netherlands. As part of this grant, a workshop will be established to mentor and recruit minority students.***