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.

Basic information

Original name

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

Authors

ŠTROF, Jan (203 Czech Republic, belonging to the institution), Jana PAVLŮ (203 Czech Republic, belonging to the institution), Urszula D. WDOWIK (616 Poland), Jiří BURŠÍK (203 Czech Republic), Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution) and Jan VŘEŠŤÁL (203 Czech Republic, belonging to the institution)

Edition

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

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

20303 Thermodynamics

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 1.370

RIV identification code

RIV/00216224:14740/14:00073487

Organization unit

Central European Institute of Technology

DOI

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

UT WoS

000331499600010

Keywords in English

ab initio calculations; Laves and rhombohedral phases; thermodynamic modelling

Abstract

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.

Links

ED1.1.00/02.0068, research and development project

Name: CEITEC - central european institute of technology

GAP108/10/1908, research and development project

Name: Termodynamika intermetalických fází z pohledu teoretických a experimentálních přístupů

Investor: Czech Science Foundation

Citovat

ŠTROF, Jan, Jana PAVLŮ, Urszula D. WDOWIK, Jiří BURŠÍK, Mojmír ŠOB and 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, vol. 44, March, p. 62-69. ISSN 0364-5916. Available from: 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 and 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, vol.~44, March, p.~62-69. ISSN~0364-5916. Available from: https://dx.doi.org/10.1016/j.calphad.2013.08.003.

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