First Principles Calculations of Advanced Nitrides, Oxides and Alloys

Abstract:

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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.

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Periodical:

Edited by:

Katsutoshi Komeya, Yi-Bing Cheng, Junichi Tatami and Mamoru Mitomo

Pages:

73-76

DOI:

10.4028/www.scientific.net/KEM.403.73

Citation:

I. Tanaka et al., "First Principles Calculations of Advanced Nitrides, Oxides and Alloys", Key Engineering Materials, Vol. 403, pp. 73-76, 2009

Online since:

December 2008

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$35.00

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