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Third-Generation Calphad Description Of Pure Geo2 At 1 Atm

I Bajenova,A. Khvan, M. Derevyanko,N. Aristova,A. Dinsdale,A. Kondratiev,A. Pisch

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY（2021）

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Abstract
The thermodynamic properties of crystalline and liquid/amorphous phases of germanium dioxide have been evaluated using DFT calculations and third-generation CALPHAD models. The values for the standard entropies of crystalline and amorphous phases were reassessed through use of the Planck-Einstein approach. This allowed a more physically-based representation of the set of thermodynamic properties of germanium dioxide to be obtained.
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Key words
Germanium dioxide, DFT, Two state liquid model, Extended einstein model, Heat capacity
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