Elastic, thermochemical and thermophysical properties of rock salt-type transition metal carbides and nitrides: A first principles study

• Published in: Journal of alloys and compounds 2014-02, Vol.587, p.380-386
• Main Authors: Sai Gautam, G., Hari Kumar, K.C.
• Format: Article
• Language: English
• Subjects: Carbides; Condensed matter: structure, mechanical and thermal properties; Elastic constants; Elasticity, elastic constants; Energy of formation; Energy use; Exact sciences and technology; First principles; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Nitrides; Physics; Rock; Thermal expansion; thermomechanical effects and density; Thermal properties of condensed matter; Thermal properties of crystalline solids; Thermochemical properties; Thermodynamic properties; Transition metal; Transition metals
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2013.10.156

•First principles calculations are preformed on rock-salt type structures of TiC, TiN, ZrC, ZrN, VC, VN, NbC, NbN, MoC, TaC, and HfC to obtain following properties.•Mechanical properties: elastic constants, Young’s modulus, bulk modulus, shear modulus, Poisson’s ratio, cleavage energy of (111) plane.•Thermochemical properties: energy of formation, cohesive energy.•Thermophysical properties: pressure–volume relationship, the first derivative of bulk modulus, Debye temperature, heat capacity.•Wherever possible, calculated values have been compared with experimental (or other calculated) values. The rock salt-type transition metal carbides and nitrides are excellent refractory materials as well as important microstructural constituents in High Strength Low Alloy (HSLA) steels. Therefore, it is important to have knowledge on their elastic, thermophysical and thermochemical properties in order to gain deeper understanding of their role in these contexts. In this paper we report their mechanical properties such as the elastic constants, various moduli, Poisson’s ratio and cleavage energies, thermochemical properties such as the energy of formation and cohesive energy and physical properties such as the p–V relation, first derivative of bulk modulus with respect to pressure, Debye temperature and the heat capacity determined using first principles calculations. Wherever possible, corresponding experimental data have been compared with and a good agreement is seen.