Laves phase in the V-Zr system below room temperature: Stability analysis using ab initio results and phase diagram
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F14%3A00073487" target="_blank" >RIV/00216224:14740/14:00073487 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0364591613000783#" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0364591613000783#</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.calphad.2013.08.003" target="_blank" >10.1016/j.calphad.2013.08.003</a>
Alternative languages
Result language
angličtina
Original language name
Laves phase in the V-Zr system below room temperature: Stability analysis using ab initio results and phase diagram
Original language description
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 115 K. 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 298.15 K) were reassessed. With the help of ab initio approach, we demonstrate that the ZrV2 rhombohedral phaseis not stable at 0 K and transforms to C15 Laves phase. The stability of C15 Laves phase is confirmed by analysis of elastic stability criteria and phonon spectra calculations.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
ISSN
0364-5916
e-ISSN
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Volume of the periodical
44
Issue of the periodical within the volume
March
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
62-69
UT code for WoS article
000331499600010
EID of the result in the Scopus database
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