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Genetic Algorithms and . . . MODELING: APPLICATIONS IN MATERIALS SCIENCE AND CHEMISTRY AND ADVANCES IN SCALABILITY

By Kumara Narasimha Sastry

Abstract

Effective and efficient multiscale modeling is essential to advance both the science and synthesis in a wide array of fields such as physics, chemistry, materials science, biology, biotechnology and pharmacology. This study investigates the efficacy and potential of using genetic algorithms for multiscale materials modeling and addresses some of the challenges involved in designing competent algorithms that solve hard problems quickly, reliably and accurately. In particular, this thesis demonstrates the use of genetic algorithms (GAs) and genetic programming (GP) in multiscale modeling with the help of two non-trivial case studies in materials science and chemistry. The first case study explores the utility of genetic programming (GP) in multi-timescaling alloy kinetics simulations. In essence, GP is used to bridge molecular dynamics and kinetic Monte Carlo methods to span orders-of-magnitude in simulation time. Specifically, GP is used to regress symbolically an inline barrier function from a limited set of molecular dynamics simulations to enable kinetic Monte Carlo that simulate seconds of real time. Results on a non-trivial example of vacancy-assisted migration on a surface of a face-centered cubic (fcc) Copper-Cobalt (CuxCo1−x) alloy show that GP predicts all barriers with 0.1 % error from calculations for less than 3 % of activ

Year: 2007
OAI identifier: oai:CiteSeerX.psu:10.1.1.180.1048
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