ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Stability study of Ni8V phase

Date: 13.06.2017
Time: 15:30
Place: CALPHAD XLVI Conference, Saint-Malo, France

Seyed Mohammad Mehdi Noori
Suzana Fries
Jörg Koßmann

Ni8V is a phase discovered by electrical resistivity measurements in the early 70ies [1]. Its stability is not well known and critical evaluation of Ni-V binary system presents it as a “dashed” phase indicating that more research is necessary to completely characterize this phase [2]. In the two available CALPHAD assessments for this system [3,4] this phase is not considered. Very recently High Throughput (HT) calculations using First Principles (FP), discuss its stability together with other compounds with the same stoichiometry [5].

In this work we do FP calculations with the objective to carefully investigate the ground state of this tetragonal phase. As a further objective we would like to associate this phase with Ni(V) FCC solid solution and understand the order-disorder transformation indicated by the earlier investigation of [1].

[1] Moreen et al., Journal of Materials Science, 6 (1971) 1425-1432.
[2] Smith et al., Bulletin of Alloy Phase Diagrams, 3 (1982) 342-348.
[3] Watson et al., Journal of Alloys and Compounds, 320 (2001) 199-206.
[4] Kabanova et al., Russian Journal of Physical Chemistry A, 84 (2010) 755-759.
[5] Taylor et al., Journal of the American Chemical Society, 132 (2010), 6851-6854.

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