Vaporization and thermodynamics of ceramics in the Sm2 O3 -Y2 O3 -HfO2 system.

Eugene N KablovValentina L Stolyarova Viktor A VorozhtcovSergey I LopatinSergey M ShugurovAndrey L ShilovFedor N KarachevtsevPavel N Medvedev

Published in: Rapid communications in mass spectrometry : RCM (2020)

The Sm2 O3 -Y2 O3 -HfO2 system was characterized by negative deviations from the ideal behavior at 2373 K. The excess Gibbs energies evaluated in the present study were approximated using the Redlich-Kister representation and visualized in the form of curves of constant values in the concentration triangle. The data obtained in the Sm2 O3 -Y2 O3 -HfO2 system were optimized using the Barker-Guggenheim theory of associated solutions.

Keyphrases

density functional theory
machine learning
molecular dynamics