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Evaluation of the tantalum-titanium phase diagram from ab-initio calculations

Publication ,  Journal Article
Barzilai, S; Toher, C; Curtarolo, S; Levy, O
Published in: Acta Materialia
November 1, 2016

The thermodynamic properties of the Ta-Ti binary system below 900 °C are not well known. In particular, the location and shape of the solvus between the phase separation region at low temperatures and the solid solution at high temperatures are not well defined. In this study, we present a thermodynamic description for this system based on ab-initio calculations. The formation enthalpies of bcc and hcp solid solutions are estimated using the special quasi-random structures methodology and their vibrational free energy calculated by the quasi-harmonic Debye model. The excess energies of the solid solutions are fitted to a sub-subregular model and used to define the phase diagram of the binary system. It is shown that the current empirical assessment of the energies of the pure elements leads to a phase diagram that strongly departs from the known experimental features at low temperatures. An ab-initio guided correction of these energies is necessary to obtain correctly the low temperature phase separation and the high temperature solid solution. The predicted solvus of the phase diagram is qualitatively different from those previously reported for the Ta-Ti system. It exhibits a miscibility gap between two distinct bcc phases, similar to those that exist in the closely related binary systems Ta-Zr, Ta-Hf, Cr-Ti, Mo-Ti, V-Ti, and Ti-W.

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Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

November 1, 2016

Volume

120

Start / End Page

255 / 263

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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Barzilai, S., Toher, C., Curtarolo, S., & Levy, O. (2016). Evaluation of the tantalum-titanium phase diagram from ab-initio calculations. Acta Materialia, 120, 255–263. https://doi.org/10.1016/j.actamat.2016.08.053
Barzilai, S., C. Toher, S. Curtarolo, and O. Levy. “Evaluation of the tantalum-titanium phase diagram from ab-initio calculations.” Acta Materialia 120 (November 1, 2016): 255–63. https://doi.org/10.1016/j.actamat.2016.08.053.
Barzilai S, Toher C, Curtarolo S, Levy O. Evaluation of the tantalum-titanium phase diagram from ab-initio calculations. Acta Materialia. 2016 Nov 1;120:255–63.
Barzilai, S., et al. “Evaluation of the tantalum-titanium phase diagram from ab-initio calculations.” Acta Materialia, vol. 120, Nov. 2016, pp. 255–63. Scopus, doi:10.1016/j.actamat.2016.08.053.
Barzilai S, Toher C, Curtarolo S, Levy O. Evaluation of the tantalum-titanium phase diagram from ab-initio calculations. Acta Materialia. 2016 Nov 1;120:255–263.
Journal cover image

Published In

Acta Materialia

DOI

ISSN

1359-6454

Publication Date

November 1, 2016

Volume

120

Start / End Page

255 / 263

Related Subject Headings

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