Modelling of Phase Equlibria in the Hf-V SystemnBelow Room Temperature

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F17%3A00480868" target="_blank" >RIV/68081723:_____/17:00480868 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.2298/JMMB170704032V" target="_blank" >http://dx.doi.org/10.2298/JMMB170704032V</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.2298/JMMB170704032V" target="_blank" >10.2298/JMMB170704032V</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Modelling of Phase Equlibria in the Hf-V SystemnBelow Room Temperature

Popis výsledku v původním jazyce

Phase transformation from orthorhombic HfV2 structure to cubic C15 Laves phase structure, which occurs during heatingnat about 114 K, is well known. In this contribution, a thermodynamic description of this phenomenon is provided supportednby ab initio calculations. We utilize the third generation of thermodynamic database extending the Scientific GroupnThermodata Europe (SGTE) unary data to zero Kelvin and demonstrate that it may be also applied to intermetallic phases.nThe data from a recent thermodynamic assessment of the Hf-V system (valid for temperatures above 298.15 K) were usednand extended to zero Kelvin by the same method as it was used for unary data. Under the assumption of validity of harmonicnapproximation and electronic contribution to the heat capacity, the thermodynamics of C15 and orthorhombic phase werendescribed. With the help of ab initio approach, we demonstrate that the HfV2 orthorhombic phase and C15 Laves phase arenmechanically stable at 0 K and thanks to entropy stabilization they are in equilibrium with pure element phases in thentemperature region of structural change.

Název v anglickém jazyce

Modelling of Phase Equlibria in the Hf-V SystemnBelow Room Temperature

Popis výsledku anglicky

Phase transformation from orthorhombic HfV2 structure to cubic C15 Laves phase structure, which occurs during heatingnat about 114 K, is well known. In this contribution, a thermodynamic description of this phenomenon is provided supportednby ab initio calculations. We utilize the third generation of thermodynamic database extending the Scientific GroupnThermodata Europe (SGTE) unary data to zero Kelvin and demonstrate that it may be also applied to intermetallic phases.nThe data from a recent thermodynamic assessment of the Hf-V system (valid for temperatures above 298.15 K) were usednand extended to zero Kelvin by the same method as it was used for unary data. Under the assumption of validity of harmonicnapproximation and electronic contribution to the heat capacity, the thermodynamics of C15 and orthorhombic phase werendescribed. With the help of ab initio approach, we demonstrate that the HfV2 orthorhombic phase and C15 Laves phase arenmechanically stable at 0 K and thanks to entropy stabilization they are in equilibrium with pure element phases in thentemperature region of structural change.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Mining and Metallurgy Section B-Metallurgy

ISSN

1450-5339

e-ISSN

—

Svazek periodika

53

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

9

Strana od-do

239-247

Kód UT WoS článku

000417723500011

EID výsledku v databázi Scopus

—