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

J 2014

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

ŠTROF, Jan, Jana PAVLŮ, Urszula D. WDOWIK, Jiří BURŠÍK, Mojmír ŠOB et. al.

Základní údaje

Originální název

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

Autoři

ŠTROF, Jan (203 Česká republika, domácí), Jana PAVLŮ (203 Česká republika, domácí), Urszula D. WDOWIK (616 Polsko), Jiří BURŠÍK (203 Česká republika), Mojmír ŠOB (203 Česká republika, garant, domácí) a Jan VŘEŠŤÁL (203 Česká republika, domácí)

Vydání

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, Oxford, Elsevier Science, 2014, 0364-5916

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

20303 Thermodynamics

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 1.370

Kód RIV

RIV/00216224:14740/14:00073487

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1016/j.calphad.2013.08.003

UT WoS

000331499600010

Klíčová slova anglicky

ab initio calculations; Laves and rhombohedral phases; thermodynamic modelling

Štítky

kontrola MP, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 24. 11. 2014 07:54, Martina Prášilová

Anotace

V originále

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 phase is 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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

GAP108/10/1908, projekt VaV

Název: Termodynamika intermetalických fází z pohledu teoretických a experimentálních přístupů

Investor: Grantová agentura ČR, Termodynamika intermetalických fází z pohledu teoretických a experimentálních přístupů

Citovat

ŠTROF, Jan, Jana PAVLŮ, Urszula D. WDOWIK, Jiří BURŠÍK, Mojmír ŠOB a Jan VŘEŠŤÁL. Laves phase in the V-Zr system below room temperature: Stability analysis using ab initio results and phase diagram. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. Oxford: Elsevier Science, 2014, roč. 44, March, s. 62-69. ISSN 0364-5916. Dostupné z: https://dx.doi.org/10.1016/j.calphad.2013.08.003.

@article{1164020,
   author = {Štrof, Jan and Pavlů, Jana and Wdowik, Urszula D. and Buršík, Jiří and Šob, Mojmír and Vřešťál, Jan},
   article_location = {Oxford},
   article_number = {March},
   doi = {http://dx.doi.org/10.1016/j.calphad.2013.08.003},
   keywords = {ab initio calculations; Laves and rhombohedral phases; thermodynamic modelling},
   language = {eng},
   issn = {0364-5916},
   journal = {CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY},
   title = {Laves phase in the V-Zr system below room temperature: Stability analysis using ab initio results and phase diagram},
   url = {http://www.sciencedirect.com/science/article/pii/S0364591613000783#},
   volume = {44},
   year = {2014}
}

TY  - JOUR
ID  - 1164020
AU  - Štrof, Jan - Pavlů, Jana - Wdowik, Urszula D. - Buršík, Jiří - Šob, Mojmír - Vřešťál, Jan
PY  - 2014
TI  - Laves phase in the V-Zr system below room temperature: Stability analysis using ab initio results and phase diagram
JF  - CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
VL  - 44
IS  - March
SP  - 62-69
EP  - 62-69
PB  - Elsevier Science
SN  - 03645916
KW  - ab initio calculations
KW  - Laves and rhombohedral phases
KW  - thermodynamic modelling
UR  - http://www.sciencedirect.com/science/article/pii/S0364591613000783#
L2  - http://www.sciencedirect.com/science/article/pii/S0364591613000783#
N2  - 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 phase is 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.
ER  -

ŠTROF, Jan, Jana PAVLŮ, Urszula D. WDOWIK, Jiří BURŠÍK, Mojmír ŠOB a Jan VŘEŠŤÁL. Laves phase in the V-Zr system below room temperature: Stability analysis using ab initio results and phase diagram. \textit{CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY}. Oxford: Elsevier Science, 2014, roč.~44, March, s.~62-69. ISSN~0364-5916. Dostupné z: https://dx.doi.org/10.1016/j.calphad.2013.08.003.

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