First-principles study of elastic and structural properties of [Zr.sub.3][Al.sub.3][C.sub.5]
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 elasti...
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Published in | The European physical journal. B, Condensed matter physics Vol. 85; no. 11 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
Springer
01.11.2012
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Subjects | |
Online Access | Get full text |
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Summary: | 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. |
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ISSN: | 1434-6028 1434-6036 |
DOI: | 10.1140/epjb/e2012-30532-1 |