Modeling of the electronic structure, chemical bonding, and properties of ternary silicon carbide Ti3SiC2

Abstract

Layered ternary carbides and nitrides of d and p elements exhibit a unique combination of properties characteristic of both metals and ceramics. This determines their high technological potential as materials for high-temperature ceramics, protective coatings, sensors, electrical contacts and also attracts attention to a detailed investigation of the nature of their properties. Along with remarkable achievements in the synthesis, studies of functional characteristics, and solutions of materials science problems, great progress in the description and prediction of fundamental physicochemical properties has recently been achieved with the use of first principle (ab initio) methods. By the example of titanium silicon carbide Ti3SiC2 (a prototype of the MAX phase family) the possibilities of current ab initio methods are considered for the analysis and prediction of structural, cohesive, mechanical properties, non-stoichiometry and doping effects, the description of electronic characteristics and features of the chemical bonding in nanolaminates. The data on the quantum chemical studies of the Ti3SiC2 surface states as well as its hypothetical nanotubular forms are discussed.