Comprehensive computational prediction of elasto-mechanical and thermoelectric properties of Co2PdAl and Co2AgAl full Heusler compounds

Abstract

Without a profound knowledge of technological growth and future perspectives of materials their physical properties cannot be explained. Heusler compounds belong to class of prominent materials with special characteristics which ultimately land them as multifunctional materials. The results of this work stem the investigations of structural phase stability, elasto-mechanical and thermoelectric properties of Co2AgAl and Co2PdAl full Heuslers with the density functional theory (DFT). This theory is successfully executed in Boltzmann transport theory and WIEN2k program package to obtain the desired results. The generalised-gradient approximation (GGA) scheme and Tran Blaha modified Becke-Johnson (TB-mBJ) potential are embraced to compute the ground state properties. The approximations approves both compounds ideal for thermoelectric as well as for elasto-mechanical applications. The computation for mechanical parameters such as Young’s modulus, Shear modulus, Pugh’s ratio elastic constants and Poisson’s ratio are investigated. The mechanical tolerance ultimately revealed that both compounds Co2AgAl and Co2PdAl are stable with ductile nature and exhibit low rigidity. The thermodynamic parameters like Seebeck coefficient, thermal conductivity electrical conductivity, lattice thermal and electronic conductivity, power factor (ɳ) and electrical figure of merit (zT) have been computed within relaxation time approximation as a function of high temperature.