Laves phases in the V–Zr system below room temperature: Stability analysis using ab initio results and phase diagram

V–Zr is a well known system where a phase transformation from rhombohedral V2Zr structure to cubic C15 Laves phase occurs during heating at about 115K. Here we provide a thermodynamic description of this phenomenon, supported by ab initio calculations. We utilize our new method of extension of the S...

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Bibliographic Details
Published in:Calphad 2014-03, Vol.44, p.62-69
Main Authors: Štrof, Jan, Pavlů, Jana, Wdowik, Urszula D., Buršík, Jiří, Šob, Mojmír, Vřešťál, Jan
Format: Article
Language:English
Subjects:
Ab initio calculations
Computer simulation
Laves phase
Laves phases
Mathematical analysis
Mathematical models
Phase diagram
Phase diagrams
Phase transformations
Stability
Thermodynamics
V–Zr system
Zero Kelvin
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Summary:V–Zr is a well known system where a phase transformation from rhombohedral V2Zr structure to cubic C15 Laves phase occurs during heating at about 115K. Here we provide a thermodynamic description of this phenomenon, supported by ab initio calculations. We utilize our new method of extension of the Scientific Group Thermodata Europe (SGTE) unary thermodynamic database to zero Kelvin and demonstrate that it may be applied also to complicated intermetallic phases. To keep our analysis on equal footing with previous results for higher temperatures, data regarding a recent thermodynamic assessment of the V–Zr system (valid for temperatures above 298.15K) were reassessed. With the help of ab initio approach, we demonstrate that the ZrV2 rhombohedral phase is not stable at 0K and transforms to C15 Laves phase. The stability of C15 Laves phase is confirmed by analysis of elastic stability criteria and phonon spectra calculations.
ISSN:0364-5916
DOI:10.1016/j.calphad.2013.08.003