Advances in Computation of Temperature-Pressure Phase Diagrams of High-Pressure Nitrides

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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:

Edited by:

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

Pages:

77-80

DOI:

10.4028/www.scientific.net/KEM.403.77

Citation:

P. Kroll "Advances in Computation of Temperature-Pressure Phase Diagrams of High-Pressure Nitrides", Key Engineering Materials, Vol. 403, pp. 77-80, 2009

Online since:

December 2008

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$35.00

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