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First Principles Calculation of the Thermal Volume Expansion Coefficient of Tetragonal Zircon Dioxide
Author(s) -
Lamowski Simon,
Schmerler Steve,
Kutzner Jürgen,
Kortus Jens
Publication year - 2011
Publication title -
steel research international
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.603
H-Index - 49
eISSN - 1869-344X
pISSN - 1611-3683
DOI - 10.1002/srin.201100100
Subject(s) - thermal expansion , tetragonal crystal system , helmholtz free energy , volume (thermodynamics) , materials science , thermodynamics , phonon , thermal , dispersion (optics) , density functional theory , condensed matter physics , physics , computational chemistry , chemistry , crystal structure , optics , crystallography
We present a general method to calculate thermodynamical properties of crystalline materials from first principles based on density functional theory (DFT). In order to introduce temperature effects we calculate the phonon dispersion for different volumes which allows to include their entropic effects in the Helmholtz free energy. As an example we focus on the calculation of the thermal volume expansion coefficient of tetragonal ZrO 2 .