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Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

Publication ,  Journal Article
Jahnátek, M; Levy, O; Hart, GLW; Nelson, LJ; Chepulskii, RV; Xue, J; Curtarolo, S
Published in: Physical Review B - Condensed Matter and Materials Physics
December 20, 2011

Despite the increasing importance of ruthenium in numerous technological applications, e.g., catalysis and electronic devices, experimental and computational data on its binary alloys are sparse. In particular, data are scant on those binary systems believed to be phase-separating. We performed a comprehensive study of ruthenium binary systems with the 28 transition metals, using high-throughput first-principles calculations. These computations predict novel unsuspected compounds in 7 of the 16 binary systems previously believed to be phase-separating and in two of the three systems reported with only a high-temperature σ phase. They also predict a few unreported compounds in five additional systems and indicate that some reported compounds may actually be unstable at low temperature. These new compounds may be useful in the rational design of new Ru-based catalysts. The following systems are investigated: AgRu -, AuRu -, CdRu -, CoRu -, CrRu -, CuRu -, FeRu -, HfRu, HgRu -, IrRu, MnRu, MoRu, NbRu, NiRu -, OsRu, PdRu -, PtRu, ReRu, RhRu, RuSc, RuTa, RuTc, RuTi, RuV, RuW, RuY, RuZn, and RuZr (a star denotes systems in which the ab initio method predicts that no compounds are stable). © 2011 American Physical Society.

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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

December 20, 2011

Volume

84

Issue

21

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Jahnátek, M., Levy, O., Hart, G. L. W., Nelson, L. J., Chepulskii, R. V., Xue, J., & Curtarolo, S. (2011). Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 84(21). https://doi.org/10.1103/PhysRevB.84.214110
Jahnátek, M., O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo. “Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations.” Physical Review B - Condensed Matter and Materials Physics 84, no. 21 (December 20, 2011). https://doi.org/10.1103/PhysRevB.84.214110.
Jahnátek M, Levy O, Hart GLW, Nelson LJ, Chepulskii RV, Xue J, et al. Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2011 Dec 20;84(21).
Jahnátek, M., et al. “Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations.” Physical Review B - Condensed Matter and Materials Physics, vol. 84, no. 21, Dec. 2011. Scopus, doi:10.1103/PhysRevB.84.214110.
Jahnátek M, Levy O, Hart GLW, Nelson LJ, Chepulskii RV, Xue J, Curtarolo S. Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2011 Dec 20;84(21).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

December 20, 2011

Volume

84

Issue

21

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences