structure maps, metal alloy, first-principles calculations, high-throughput


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 the binary alloys of hcp metals, where the experimental data leaves large regions of poorly characterized systems believed to be phase separating. In these enhanced maps, the clusters of noncompound-forming systems are much smaller than indicated by the empirical results alone.

Original Publication Citation

Ohad Levy, Gus L.W. Hart, and Stefano Curtarolo, "Structure maps for hcp metals from first principles calculations," Phys. Rev. B 81 17416 (May 21). The original article may be found here:

Document Type

Peer-Reviewed Article

Publication Date


Permanent URL


The American Physical Society




Physical and Mathematical Sciences


Physics and Astronomy