Modelling of phase equilibria in the Hf-V system below room temperature

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F19%3A00113683" target="_blank" >RIV/00216224:14310/19:00113683 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Modelling of phase equilibria in the Hf-V system below room temperature

Popis výsledku v původním jazyce

Phase transformation from orthorhombic HfV2 structure to cubic C15 Laves phase structure, occurring during heating at about 114 K, is well known. In this contribution, a thermodynamic description of this phenomenon is provided with the help of ab initio electronic structure calculations. We utilize the thermodynamic database extending the Scientific Group Thermodata Europe (SGTE) unary data to zero Kelvin and demonstrate that this procedure may be also applied to intermetallic phases. The data from a recent thermodynamic assessment of the Hf-V system (valid for temperatures above 298.15 K)) are employed and extended to zero Kelvin by the same method as it was used for unary data. Under the assumption of validity of harmonic approximation, thermodynamics of C15 and orthorhombic phase is described.

Název v anglickém jazyce

Modelling of phase equilibria in the Hf-V system below room temperature

Popis výsledku anglicky

Phase transformation from orthorhombic HfV2 structure to cubic C15 Laves phase structure, occurring during heating at about 114 K, is well known. In this contribution, a thermodynamic description of this phenomenon is provided with the help of ab initio electronic structure calculations. We utilize the thermodynamic database extending the Scientific Group Thermodata Europe (SGTE) unary data to zero Kelvin and demonstrate that this procedure may be also applied to intermetallic phases. The data from a recent thermodynamic assessment of the Hf-V system (valid for temperatures above 298.15 K)) are employed and extended to zero Kelvin by the same method as it was used for unary data. Under the assumption of validity of harmonic approximation, thermodynamics of C15 and orthorhombic phase is described.

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>

Návaznosti

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

Rok uplatnění

2019

Kód důvěrnosti údajů

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