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

• Published in: Ferroelectrics Vol. 618; no. 3; pp. 704 - 717
• Main Authors: Kumar, Ashwani, Sofi, Shakeel Ahmad, Thakur, Naveen
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis 17.02.2024; Taylor & Francis Ltd
• Subjects: Approximation; Density functional theory; Elastic properties; Elasto-mechanical stability; Electrical resistivity; Figure of merit; Figure of merit (zT); High temperature; Lattice thermal conductivity; Mathematical analysis; Mechanical properties; Modulus of elasticity; Multifunctional materials; Parameters; Phase stability; Physical properties; Poisson's ratio; Power factor; Power factor (ɳ); Relaxation time; Rigidity; Seebeck coefficient; Seebeck effect; Shear modulus; Structural stability; Thermal conductivity; Thermoelectricity; Tolerances (mechanics); Transport theory
• ISSN: 0015-0193; 1563-5112
• DOI: 10.1080/00150193.2023.2296296

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 Co 2 AgAl and Co 2 PdAl 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 Co 2 AgAl and Co 2 PdAl 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.