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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

ISSN

0364-5916

e-ISSN

—

Svazek periodika

44

Číslo periodika v rámci svazku

March

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

62-69

Kód UT WoS článku

000331499600010

EID výsledku v databázi Scopus

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