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Structure Maps For Hcp Metals From First-Principles Calculations, Gus L. W. Hart, Ohad Levy, Stefano Curtarolo

Faculty Publications

The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make predictions based on clustering of simple physical parameters. Their usefulness depends on the availability of reliable data over the entire parameter space. Recent development of high-throughput methods opens the possibility to enhance these empirical structure maps by ab initio calculations in regions of the parameter space where the experimental evidence is lacking or not well characterized. In this paper we construct enhanced maps for …