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Hafnium binary alloys from experiments and first principles

Publication ,  Journal Article
Levy, O; Hart, GLW; Curtarolo, S
Published in: Acta Materialia
May 1, 2010

Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase-separating. We performed a comprehensive study of hafnium binary systems with alkali metals, alkaline earths, transition metals and metals, using high-throughput first-principles calculations. These computations predict novel unsuspected compounds in six binary systems previously believed to be phase-separating. They also predict a few unreported compounds in additional systems and indicate that some reported compounds may actually be unstable at low temperatures. We report the results for the following systems: AgHf, AlHf, AuHf, BaHf{black star}, BeHf, BiHf, CaHf{black star}, CdHf, CoHf, CrHf, CuHf, FeHf, GaHf, HfHg, HfIn, HfIr, HfK{black star}, HfLa{black star}, HfLi{black star}, HfMg, HfMn, HfMo,HfNa{black star}, HfNb{black star}, HfNi, HfOs, HfPb, HfPd, HfPt, HfRe, HfRh, HfRu, HfSc, HfSn, HfSr{black star}, HfTa{black star}, HfTc, HfTi, HfTl, HfV{black star}, HfW, HfY{black star}, HfZn and HfZr ({black star} = systems in which the ab initio method predicts that no compounds are stable). © 2010 Acta Materialia Inc.

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Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

May 1, 2010

Volume

58

Issue

8

Start / End Page

2887 / 2897

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

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Levy, O., Hart, G. L. W., & Curtarolo, S. (2010). Hafnium binary alloys from experiments and first principles. Acta Materialia, 58(8), 2887–2897. https://doi.org/10.1016/j.actamat.2010.01.017
Levy, O., G. L. W. Hart, and S. Curtarolo. “Hafnium binary alloys from experiments and first principles.” Acta Materialia 58, no. 8 (May 1, 2010): 2887–97. https://doi.org/10.1016/j.actamat.2010.01.017.
Levy O, Hart GLW, Curtarolo S. Hafnium binary alloys from experiments and first principles. Acta Materialia. 2010 May 1;58(8):2887–97.
Levy, O., et al. “Hafnium binary alloys from experiments and first principles.” Acta Materialia, vol. 58, no. 8, May 2010, pp. 2887–97. Scopus, doi:10.1016/j.actamat.2010.01.017.
Levy O, Hart GLW, Curtarolo S. Hafnium binary alloys from experiments and first principles. Acta Materialia. 2010 May 1;58(8):2887–2897.
Journal cover image

Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

May 1, 2010

Volume

58

Issue

8

Start / End Page

2887 / 2897

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4017 Mechanical engineering
  • 4016 Materials engineering
  • 0913 Mechanical Engineering
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics