Structure maps for hcp metals from first-principles calculations

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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. © 2010 The American Physical Society.






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Levy, O, GLW Hart and S Curtarolo (2010). Structure maps for hcp metals from first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 81(17). p. 174106. 10.1103/PhysRevB.81.174106 Retrieved from

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Stefano Curtarolo

Edmund T. Pratt Jr. School Distinguished Professor of Mechanical Engineering and Materials Science


  • Artificial Intelligence Materials Science
  • Autonomous Materials Design
  • Computational Materials Science
  • High-Entropy Disordered and Amorphous Systems
  • Materials for Energy Applications
  • Materials for Aerospace Applications
  • Materials for Deep Space Exploration

The research is multidisciplinary and makes use of state of the art techniques from fields like materials science, chemistry, physics, quantum mechanics, mathematics and computer science.

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