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In this paper, theoretical investigations of structural, elastic and thermal properties of Zn3P2 material were done using Quantum ESPRESSO code based on density functional theory. The generalized gradient approximation (GGA) exchange correlation-functional helped to model the atomic interaction. First, the structural optimization procedure was carried out, and hence, the optimized structural parameters were utilized to obtain six independent elastic constants C 1 1 , C 1 2 , C 1 3 , C 3 3 , C 4 4 , and C 6 6 for the Zn3P2 tetragonal structure. Accordingly, these elastic constants were used to determine the elastic moduli such as the Bulk modulus, Young's modulus, and shear modulus, as well as other mechanical parameters such as Pugh's ratio, Poisson's ratio, anisotropic ratio, sound velocities and Debye temperature. Calculations of thermodynamic properties such as vibrational energies, vibrational free energies, and fixed volume heat capacities, were performed within the implementation of the Thermo_pw code. Elastic calculations confirmed that this compound is characterized by mechanical stability at zero pressure and 0K temperature, ionic bonding, a high degree of anisotropy, and typical ductility. An observable increase in Debye vibrational energies, entropies and constant volume heat capacities of this compound with increasing temperature was detected throughout the thermodynamic calculations, unlike vibrational free energy which revealed a pronounced decrease as temperature increased. [ABSTRACT FROM AUTHOR]

Recently, the polymer methodologies, in addition to polymer melt, are actually the rheological occurrences containing the normal stresses, non-Newtonian viscous influence and fluctuating with respect to the time elastic properties. The Sutterby liquid that defines the governing model for extremely polymeric aqueous solutions is amongst the utmost essential non-Newtonian liquids. The scientists have established a massive obligation to re-establish exhausting Sutterby nanofluids for heat transfer with respect to the numerous uses of nanofluids. Here, in this paper, the thought of Sutterby nanofluid considering the aspects of activation energy has been elaborated. Additionally, the heat sink/source and magnetic properties have been studied. The suitable conversions have been utilized to attain the ordinary differential equations (ODEs) and solved via bvp4c algorithm. The study indicated that velocity field decays for magnetic factor; however, temperature field enhancing for Brownian and thermophoresis is a factor. Furthermore, activation energy and Lewis factors, respectively, have a reversed impact on the concentration field. [ABSTRACT FROM AUTHOR]