Structure maps for hcp metals from first-principles calculations
Abstract
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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http://hdl.handle.net/10161/3334Published Version (Please cite this version)
10.1103/PhysRevB.81.174106Publication Info
Levy, O; Hart, GLW; & Curtarolo, S (2010). Structure maps for hcp metals from first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 81(17). pp. 174106. 10.1103/PhysRevB.81.174106. Retrieved from http://hdl.handle.net/10161/3334.This is constructed from limited available data and may be imprecise. To cite this
article, please review & use the official citation provided by the journal.
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Show full item recordScholars@Duke
Stefano Curtarolo
Professor in the Department of Mechanical Engineering and Materials Science
RESEARCH FIELDS
Nanoscale Science of Energy
Computational materials science
Nanotube growth characterization
Alloy theory
Superlubricity on quasicrystals
Superconductivity in Metal borides
Genetic Approaches to QM Predictions of Materials Structures
Materials for Nuclear Detection
The research is multidisciplinary and makes use of state of the art techniques from
fields like materials science, chemis

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