ELECTRONIC STRUCTURE OF TUNGSTEN CARBONITRIDEs WC1-xNx
D. V. Suetin, I. R. Shein, A. L. Ivanovskii
Keywords: tungsten carbonitrides WC1-xNx, electronic properties, FLAPW-GGA, simulation
Pages: 7-15
Abstract
A full potential FLAPW-GGA method is used for the first time to study the electronic structure of hexagonal solid solutions of tungsten carbonitrides WC1-xNx (0 ≤ x ≤ 0.5) and to calculate their equilibrium structural parameters, density, cohesion energy, and coefficients of low-temperature heat capacity and Pauli paramagnetic susceptibility. They are discussed in comparison with similar values for initial binary phases: WC and WN and also hypothetical solid solutions WB0.5C0.5 and WB0.5N0.5.
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