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

Published online by Cambridge University Press:  26 February 2011

Peter Kroll
Peter Kroll*
Affiliation:
peter.kroll@ac.rwth-aachen.de, RWTH Aachen, Inorganic Chemistry, Landoltweg 1, Aachen, N/A, Germany
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Abstract

We propose an explicit scheme to include the fugacity of nitrogen in computations of phase diagrams of nitride compounds at high-temperature/high-pressure conditions. The assessment is based on available thermochemical data and two kind of extrapolating functions to provide upper and lower boundary for the fugacity coefficient as a funtion of p and T. The procedure is applied to investigate the synthesis of novel nitrides of tantalum, tungsten, and platinum. The combination of first-principle and thermochemical calculations let us predict the synthesis of a new high-pressure phase of Ta3N5 at about 27 GPa. Synthesis of WN2 becomes feasible at about 45 GPa. We furthermore explain why the synthesis of the noble metal subnitride, PtN2, occurs at about 40 GPa, and why PtN is not accessible in high-pressure experiments.

Keywords

nitridephase equilibriaceramic
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 987: Symposium PP – Materials Research at High Pressure , 2006 , 0987-PP01-02
Copyright
Copyright © Materials Research Society 2007

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