With the use of the LMTO-Green's Function and cluster Xα discrete variational methods a study has been made of the electronic properties of titanium carbide containing isolated substitutional impurities (in the carbon sublattice) of B, N and O. The character of the variation of chemical bonds in the carbide depending on the nature of the impurity has been examined. For systems TiC-Be and NbC-Be, calculations were carried out (within the framework of the LMTO-GF method) of the electronic states of the beryllium atom placed at sites in the carbon and metal sublattices of the carbide. The parameters of the interatomic interactions in the NbC-Be system depending on the position (interstitial or substitutional) of the Be atom are discussed based on cluster calculations in the simple EHT scheme.
- electronic properties
- Interstitial alloys
- non-metal interstitial impurities