First Principles Calculations of Advanced Nitrides, Oxides and Alloys

Abstract:

The phase stability of silicon nitride is examined using a series of first principles phonon calculations. -phase shows slightly higher free energy than  in the temperature range from 0 to 2000K. The difference between  and is only 0.02 eV/Si3N4 or 2 kJ/mol at 300 K. The result is consistent with the experimental report by high-temperature oxide-melt-drop solution-calorimetry. Similar calculations are made for ZrO2, Ga2O3, BN and some perovskites. Using cluster expansion technique combined with a large set of first principles calculations, the cation disordering of II-III spinel oxides and the phase diagram of diamond vs. c-BN are theoretically investigated. Theoretical results on the atomic structures of  and  sialons are also shown.

• Periodical: Key Engineering Materials (Volume 403)
• Pages: 73-76
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.403.73
• Online since: December 2008
• Authors: Isao Tanaka, Akihide Kuwabara, Koretaka Yuge, Atsuto Seko, Fumiyasu Oba, Katsuyuki Matsunaga
• Keywords: Alloy Structures, Entropy, First-Principle Calculations, Monte-Carlo Simulation, Phase Transformation, Phonon, Polymorphs, Spinel, ß-SiAlON, Thermodynamic

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