https://doi.org/10.1140/epjb/e2012-30532-1
Regular Article
First-principles study of elastic and structural properties of Zr3Al3C5
1
School of Physics Science and Information Technology, Liaocheng
University, 252059
Liaocheng, P.R.
China
2
School of Physics, Liaoning University,
110036
Shenyang, P.R.
China
a
e-mail: shouxincui@yahoo.com
Received: 29 June 2012
Received in final form: 24 August 2012
Published online: 29 November 2012
The elastic and structural properties of Zr3Al3C5 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 Zr3Al3C5 possesses mechanical stability in the pressure range 0–40 GPa. The calculated Cauchy pressure and ratio of bulk modulus to shear modulus reveal that Zr3Al3C5 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 Zr3Al3C5. The variations of Debye temperature with pressure were estimated from the pressure dependence with average sound velocity.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2012