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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F14%3A00425233" target="_blank" >RIV/68081723:_____/14:00425233 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1016/j.calphad.2013.08.003" target="_blank" >http://dx.doi.org/10.1016/j.calphad.2013.08.003</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>

Result language

angličtina

Original language name

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

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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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

<a href="/en/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: Central european institute of technology</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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

MAR

Country of publishing house

GB - UNITED KINGDOM

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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