Collin D. Wick
Assoc. Dean of Grad. Studies, College of Eng. and Science, Louisiana Tech University, Ruston
Computational materials science; computational chemistry.
Development of efficient algorithms for first principles and large scale simulations. Molecular model parameterization for metals and ceramics. First principles calculations of material properties and the impact of doping and oxidation on metals, ceramics, and their interfaces.
PhD in Physical Chemistry from University of Minnesota (2003); post-doctoral fellowships at National Technical University Athens (2004) and Pacific Northwest National Laboratory, Richland, WA (2004-2007).
We primarily use DFT calculations to investigate the doping and oxidation of metals, metal surfaces, and metal-ceramic interfaces. To expand the scale of potential systems that can be investigated, we also developed a methodology to efficiently parameterize modified embedded atom models (MEAM). The parameterization methodology utilizes Monte Carlo minimization along with a genetic algorithm to rapidly search the multidimensional parameter space necessary for MEAM. We also developed a Monte Carlo minimization procedure to rapidly determine the distribution of oxides and dopants at metal surfaces and metal/ceramic interfaces.