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@proceedings{1647040,
author = {Pavlů, Jana and Vřešťál, Jan and Wdowik, Urszula D. and Šob, Mojmír},
booktitle = {International Workshop on Laves Phases},
keywords = {ab initio calculations; CALPHAD modelling; Hf-V; Laves phase; modelling at low temperatures},
language = {eng},
title = {Modelling of phase equilibria in the Hf-V system below room temperature},
year = {2019}
}
TY - CONF
ID - 1647040
AU - Pavlů, Jana - Vřešťál, Jan - Wdowik, Urszula D. - Šob, Mojmír
PY - 2019
TI - Modelling of phase equilibria in the Hf-V system below room temperature
KW - ab initio calculations
KW - CALPHAD modelling
KW - Hf-V
KW - Laves phase
KW - modelling at low temperatures
N2 - 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.
ER -
PAVLŮ, Jana, Jan VŘEŠŤÁL, Urszula D. WDOWIK a Mojmír ŠOB. Modelling of phase equilibria in the Hf-V system below room temperature. In \textit{International Workshop on Laves Phases}. 2019.
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