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First principles calculation of phase diagrams of V-Nb, V-Ta and Nb-Ta alloys

Ravi, C. and Panigrahi, B. K. and Valsakumar, M. C. and van de Walle, A. (2012) First principles calculation of phase diagrams of V-Nb, V-Ta and Nb-Ta alloys. In: Solid State Physics: Proceedings of the 56th Dae Solid State Physics Symposium 2011. AIP Conference Proceedings. No.1447. American Institute of Physics , Melville, NY, pp. 839-840. ISBN 978-0-7354-1044-2.

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We report the solid state phase diagram of V-Nb, V-Ta and Nb-Ta alloys computed by combining the density functional theory total energies with the cluster expansion and Monte Carlo techniques. From the computed phase diagrams, we find that V-Nb and Nb-Ta alloys form continuous series of solid solutions and the solid solution phase is stable down to ambient temperatures, consistent with experiments. The calculated bcc V-Ta phase diagram exhibits complete miscibility. Since the current cluster expansion ignore V2 Ta phase, the chemical interaction due to relatively large electronegativity difference, which cause the ordering of V2 Ta phase from the bcc solid solution, appears to manifest by making the solid solution phase remain stable for the complete concentration range, down to ambient temperatures, perhaps with some short-range-order. This work further demonstrates the dominant role of constituent strains in the accurate calculation of phase diagram of alloys of constituents with significant size mismatches.

Item Type:Book Section
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van de Walle, A.0000-0002-3415-1494
Additional Information:© 2012 American Institute of Physics. Published online 09 June 2012.
Subject Keywords:V-Nb, V-Ta, Nb-Ta alloys, Phase equilibrium, Cluster expansion and Monte Carlo techniques.
Series Name:AIP Conference Proceedings
Issue or Number:1447
Classification Code:PACS: 64.75.-g, 61.66.-f
Record Number:CaltechAUTHORS:20160421-072233737
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Official Citation:First principles calculation of phase diagrams of V-Nb, V-Ta and Nb-Ta alloys C. Ravi, B. K. Panigrahi, M. C. Valsakumar and A. Van de Walle AIP Conf. Proc. 1447, 839 (2012);
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:66345
Deposited By: Ruth Sustaita
Deposited On:21 Apr 2016 16:46
Last Modified:10 Nov 2021 23:56

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