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- Title
Density functional theory (DFT) calculations of structural, elastic, and thermal properties of Zn<sub>3</sub>P<sub>2</sub> compound.
- Authors
Hammad, T. R.
- Abstract
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.
- Subjects
POISSON'S ratio; THERMODYNAMICS; THERMAL properties; DENSITY functional theory; ELASTICITY; ELASTIC constants
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, Vol 38, Issue 18, p1
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979224502394