Electronic Structure of Cubic Refractory Carbides
- 1 April 1971
- journal article
- research article
- Published by AIP Publishing in Journal of Applied Physics
- Vol. 42 (5), 2113-2120
- https://doi.org/10.1063/1.1660496
Abstract
Recent electron (ESCA) and x‐ray emission and absorption spectra for the cubic refractory carbides of Group IVb (TiC, ZrC, HfC) and Group Vb (VC, NbC, TaC) are summarized. Based on an interpretation of the experimental data by using self‐consistent‐field calculations on free atoms and ions and supported by an approximately self‐consistent augmented‐plane‐wave calculation on TiC, a model of the electronic structure is presented. The metal atoms are positive and the carbon atoms negative in the refractory carbide. The electrostatic (Madelung) energy of a cubic carbide is less than one‐third of the total binding energy and equals the heat of formation of the carbide.Keywords
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