First-principles study of elastic and structural properties of Zr3Al3C5

• Published in: The European physical journal. B, Condensed matter physics Vol. 85; no. 11
• Main Authors: Feng, W., Xu, C.Q., Cui, S., Hu, H., Zhang, G.Q., Lv, Z.T.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer-Verlag 01.11.2012; EDP Sciences
• Subjects: Complex Systems; Condensed Matter Physics; Condensed matter: structure, mechanical and thermal properties; Elasticity, elastic constants; Equations of state of specific substances; Equations of state, phase equilibria, and phase transitions; Exact sciences and technology; Fluid- and Aerodynamics; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Physics; Physics and Astronomy; Regular Article; Solid State Physics; Solid State and Materials; Debye temperature; Hexagonal lattices; Elastic constants; Total energy; Pressure effects; Equations of state; Layered crystals; Pseudopotential methods; Density functional method; Aluminium Zirconium Carbides Mixed; Lattice parameters; Sound velocity
• ISSN: 1434-6028; 1434-6036
• DOI: 10.1140/epjb/e2012-30532-1

The elastic and structural properties of Zr 3 Al 3 C 5 have been investigated by means of first-principles pseudopotential total energy method. The lattice constants and internal parameters of atoms are in agreement with the available results. The pressure dependence with the elastic constants indicates Zr 3 Al 3 C 5 possesses mechanical stability in the pressure range 0–40 GPa. The calculated Cauchy pressure and ratio of bulk modulus to shear modulus reveal that Zr 3 Al 3 C 5 is intrinsically brittle in nature at zero pressure. Moreover, we derived the bulk and shear moduli, Young’s moduli and Poisson’s ratio from elastic constants for Zr 3 Al 3 C 5 . The variations of Debye temperature with pressure were estimated from the pressure dependence with average sound velocity.