Electronic structure and bonding properties in layered ternary carbide Ti₃SiC₂

Ab initio calculations based on the density-functional pseudopotential approach have been used to study the electronic structure and chemical bonding in layered machinable Ti₃SiC₂ ceramic. The calculations reveal that all three types of bonding - metallic, covalent and ionic - contribute to the bonding in Ti₃SiC₂. The high electric conductivity is attributed to the metallic bonding parallel to the basal plane and the high modulus and high melting point are attributed to the strong Ti-C-Ti-C-Ti covalent bond chains in the structure.