First-principles study of elastic and structural properties of [Zr.sub.3][Al.sub.3][C.sub.5]

• Published in: The European physical journal. B, Condensed matter physics Vol. 85; no. 11
• Main Authors: Fengl, W, Xu, C.Q, Cui, S, Hu, H, Zhang, G.Q, Lv, Z.T
• Format: Journal Article
• Language: English
• Published: Springer 01.11.2012
• Subjects: Analysis; Toy industry
• ISSN: 1434-6028; 1434-6036
• DOI: 10.1140/epjb/e2012-30532-1

The elastic and structural properties of [Zr.sub.3][Al.sub.3][C.sub.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.sub.3][Al.sub.3][C.sub.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.sub.3][Al.sub.3][C.sub.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.sub.3][Al.sub.3][C.sub.5]. The variations of Debye temperature with pressure were estimated from the pressure dependence with average sound velocity.