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Predictions of the Pt(8)Ti phase in unexpected systems.

Publication ,  Journal Article
Taylor, RH; Curtarolo, S; Hart, GLW
Published in: Journal of the American Chemical Society
May 2010

The binary A(8)B phase (prototype Pt(8)Ti) has been experimentally observed in 11 systems. A high-throughput search over all the binary transition intermetallics, however, reveals 59 occurrences of the A(8)B phase: Au(8)Zn(dagger), Cd(8)Sc(dagger), Cu(8)Ni(dagger), Cu(8)Zn(dagger), Hg(8)La, Ir(8)Os(dagger), Ir(8)Re, Ir(8)Ru(dagger), Ir(8)Tc, Ir(8)W(dagger), Nb(8)Os(dagger), Nb(8)Rh(dagger), Nb(8)Ru(dagger), Nb(8)Ta(dagger), Ni(8)Fe, Ni(8)Mo(dagger)*, Ni(8)Nb(dagger)*, Ni(8)Ta*, Ni(8)V*, Ni(8)W, Pd(8)Al(dagger), Pd(8)Fe, Pd(8)Hf, Pd(8)Mn, Pd(8)Mo*, Pd(8)Nb, Pd(8)Sc, Pd(8)Ta, Pd(8)Ti, Pd(8)V*, Pd(8)W*, Pd(8)Zn, Pd(8)Zr, Pt(8)Al(dagger), Pt(8)Cr*, Pt(8)Hf, Pt(8)Mn, Pt(8)Mo, Pt(8)Nb, Pt(8)Rh(dagger), Pt(8)Sc, Pt(8)Ta, Pt(8)Ti*, Pt(8)V*, Pt(8)W, Pt(8)Zr*, Rh(8)Mo, Rh(8)W, Ta(8)Pd, Ta(8)Pt, Ta(8)Rh, V(8)Cr(dagger), V(8)Fe(dagger), V(8)Ir(dagger), V(8)Ni(dagger), V(8)Pd, V(8)Pt, V(8)Rh, and V(8)Ru(dagger) ((dagger) = metastable, * = experimentally observed). This is surprising for the wealth of new occurrences that are predicted, especially in well-characterized systems (e.g., Cu-Zn). By verifying all experimental results while offering additional predictions, our study serves as a striking demonstration of the power of the high-throughput approach. The practicality of the method is demonstrated in the Rh-W system. A cluster-expansion-based Monte Carlo model reveals a relatively high order-disorder transition temperature.

Duke Scholars

Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

May 2010

Volume

132

Issue

19

Start / End Page

6851 / 6854

Related Subject Headings

  • General Chemistry
  • 40 Engineering
  • 34 Chemical sciences
  • 03 Chemical Sciences
 

Citation

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MLA
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Taylor, R. H., Curtarolo, S., & Hart, G. L. W. (2010). Predictions of the Pt(8)Ti phase in unexpected systems. Journal of the American Chemical Society, 132(19), 6851–6854. https://doi.org/10.1021/ja101890k
Taylor, Richard H., Stefano Curtarolo, and Gus L. W. Hart. “Predictions of the Pt(8)Ti phase in unexpected systems.Journal of the American Chemical Society 132, no. 19 (May 2010): 6851–54. https://doi.org/10.1021/ja101890k.
Taylor RH, Curtarolo S, Hart GLW. Predictions of the Pt(8)Ti phase in unexpected systems. Journal of the American Chemical Society. 2010 May;132(19):6851–4.
Taylor, Richard H., et al. “Predictions of the Pt(8)Ti phase in unexpected systems.Journal of the American Chemical Society, vol. 132, no. 19, May 2010, pp. 6851–54. Epmc, doi:10.1021/ja101890k.
Taylor RH, Curtarolo S, Hart GLW. Predictions of the Pt(8)Ti phase in unexpected systems. Journal of the American Chemical Society. 2010 May;132(19):6851–6854.
Journal cover image

Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

May 2010

Volume

132

Issue

19

Start / End Page

6851 / 6854

Related Subject Headings

  • General Chemistry
  • 40 Engineering
  • 34 Chemical sciences
  • 03 Chemical Sciences