COMPUTER-SIMULATION OF THE ELECTRONIC-STRUCTURE AND CHEMICAL-BOND IN THE TERNARY-SYSTEM TI1-XALXC

The electron energy structure of the ternary carbide system Ti-Al-C ha ving an NaCl-type lattice is calculated by the local-coherent-potentia l method within the framework of multiple scattering theory. The clust er version of multiple scattering approximation is used to calculate t he crystal potential. The electron energy structures of ternary and bi nary titanium carbide systems are compared in one approximation. The h ybridized band of the ternary carbide system is 2.7 eV broader than th at of the binary system, resulting from the formation of a covalent bo nd between Al and C. Metallic interaction takes place in the ternary s ystem, its fraction increasing with the concentration of the 3p impuri ty. The energies of the chemical bond in the ternary and binary titani um carbide phases and in diamond are compared, and they are also compa red with experiment. (C) 1997 American Institute of Physics.