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Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach

Gus L. W. Hart, Stefano Curtarolo, Thaddeus B. Massalski, and Ohad Levy
Phys. Rev. X 3, 041035 – Published 30 December 2013
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Abstract

We report a comprehensive study of the binary systems of the platinum-group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 28 binary systems where no compounds have been reported in the literature experimentally and a few dozen of as-yet unreported compounds in additional systems. Our calculations also identify stable structures at compound compositions that have been previously reported without detailed structural data and indicate that some experimentally reported compounds may actually be unstable at low temperatures. With these results, we construct enhanced structure maps for the binary alloys of platinum-group metals. These maps are much more complete, systematic, and predictive than those based on empirical results alone.

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  • Received 25 August 2013

DOI:https://doi.org/10.1103/PhysRevX.3.041035

This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

Published by the American Physical Society

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Computational Materials Discovery Goes Platinum

Published 30 December 2013

Researchers have computationally predicted 28 new platinum-group-metal-containing alloys, which could prove useful for a wide range of industrial applications.

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Authors & Affiliations

Gus L. W. Hart1, Stefano Curtarolo2,*, Thaddeus B. Massalski3, and Ohad Levy2

  • 1Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA
  • 2Center for Materials Genomics, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Carolina 27708, USA
  • 3Materials Science, Engineering and Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA

  • *stefano@duke.edu

Popular Summary

In the history of materials physics, the discovery of new materials in physics has in most cases been made “by accident” or through experimentalists’ many trials and errors. A decade-old transformative vision of materials scientists has been to have “roadmaps” or predictions that can guide their search of functionally interesting and technologically promising new materials. High-throughput computational materials modeling is now realizing this vision by creating such roadmaps for different classes of materials. In this paper, we focus on binary metallic Platinum Group Metal (PGM) systems—a class of materials important for chemical, petroleum, and automotive industries as well as for aeronautics and electronics—and present the largest and most comprehensive predictions of stable new PGM systems.

High-throughput computational searches such as ours are not done with brute force. Rather, the searches employ atomic-scale first-principles calculations as their basis and integrate both experimental and computational crystal-structure data that are already available as the “feed” to the first-principles calculations. Our computations, based on examination of 153 binary PGMs (an incredibly large number from an experimental point of view), predict new stable compounds in 28 binary systems where no compounds have been experimentally discovered (AgPd, CoPd, CuRh, IrNi, IrOs, IrRe, IrRh, IrRu, IrTc, MnOs, MnRu, NiPd, OsRe, OsRh, OsRu, OsTc, PdPt, PdRe, PdTc, PdW, PtRh, PtRu, PtTc, ReRh, ReRu, RhRu, RhTc, and RuTc), and a few dozen of as-yet-unreported compounds in additional systems.

Our work presents many new potential target alloys that could keep experimental materials scientists busy for years to come. To facilitate such efforts, we have made all the data fully available through the online integrated repository http://www.aflowlib.org.

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Vol. 3, Iss. 4 — October - December 2013

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It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 3.0 License. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

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