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Computational Tools for Multicomponent Materials Design
A National Science Foundation Medium Size Information Technology Research Project (NSF-ITR)The NSF ITR project, led by Prof. Zi-Kui Liu, emphasizes the framework of a prototype grid-enabled software package for materials design, to predict the relationships among the chemical, microstructural and mechanical properties of multicomponent materials using the technologically important aluminum-based alloys as model materials. The software package will provide more efficient routes for database development and information exchange between materials design stages with new algorithms and parallel computing schemes. It will improve predictive power in multicomponent materials design, enabling scientists to develop new materials as well as tailor existing materials for better performance.
This project is a synergistic effort that leverages the overlapping and complementary expertise of the researchers in the areas of scalable parallel scientific computing, first-principles and atomistic calculations, computational thermodynamics, mesoscale microstructure evolution, and macroscopic mechanical property modeling. The members of the research team include Zi-Kui Liu and Long-Qing Chen, associate professor and professor of materials science and engeineering, (Penn State), Padma Raghavan, associate professor of computer science and engineering (Penn State), Qiang Du, professor of mathematics (Penn State), Stephen Langer, physicist at the National Institute of Standards and Technology, Christopher Wolverton, senior technical specialist at Ford Research Laboratory, and Dr. Ian Foster at Argonne National Laboratory. The project supports nine graduate students and four postdoctoral research fellows.
The research project will be integrated with the education and training of graduate students in the broad area of computational science and engineering through the participation of students and faculty in the High Performance Computing Graduate Minor offered through the Institute of High Performance Computing (http://www.psu.edu/dept/ihpca). at The Pennsylvania State University.