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Effect of Second Phase After-Heat Treatment on the Thermal Conductivity of AlN Ceramics
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Thermal Conductivity Measurement of the AlN Ceramics at the Grain Scale Using Thermoreflectance Technique
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Viscosity Measurement of Molten RE-Mg-Si-O-N (RE=Y, Gd, Nd and La) Glasses
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First Principles Calculations of Advanced Nitrides, Oxides and Alloys
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Advances in Computation of Temperature-Pressure Phase Diagrams of High-Pressure Nitrides
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Luminescence Properties of α-SiAlONs and Related Compounds
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Developments in SiAlON Glasses and their Derivatives: Effects of Chemistry on Properties
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Controlled Crystallisation of a Y-Si-Al-O-N Glass Typical of Grain Boundary Glasses Formed in Silicon Nitride-Based Ceramics
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Synthesis and Refinement of β-SiAlON by Nitriding and Post-Sintering of Si Mixture
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Advances in Computation of Temperature-Pressure Phase Diagrams of High-Pressure Nitrides

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Abstract:

A combination of first-principle and thermochemical calculations is applied to compute the phase diagrams of rhenium-nitrogen and of ruthenium-nitrogen at elevated temperature and high pressure. We augment total energy calculations with our approach to treat the nitrogen fugacity at high pressures. We predict a sequential nitridation of Re at high-pressure/high-temperature conditions. At 3000 K, ReN will form from Re and nitrogen at about 32 GPa. A ReN2 with CoSb2-type structure may be achieved at pressures exceeding 50 GPa at this temperature. Marcasite-type RuN2 will be attainable at 3000 K at pressures above 30 GPa by reacting Ru with nitrogen.

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Periodical:

Key Engineering Materials (Volume 403)

Pages:

77-80

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.403.77

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Online since:

December 2008

Authors:

Peter Kroll

Keywords:

Density Function Theory (DFT), High-Pressure, Nitride, Phase Diagram Calculation

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© 2009 Trans Tech Publications Ltd. All Rights Reserved

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