Anisotropic elastic properties of the Ca–Pb compounds

[Display omitted] •The Ca–Pb compounds are mechanically stable.•Ca3Pb has the largest hardness, while CaPb3 possesses the smallest hardness.•The elastic anisotropy follows the order Ca2Pb>Ca5Pb3>CaPb>Ca3Pb>CaPb3.•The order of ΘD is: Ca3Pb>Ca5Pb3>CaPb>Ca2Pb>CaPb3. To better cl...

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Bibliographic Details
Published in:	Journal of alloys and compounds 2014-05, Vol.595, p.14-21
Main Authors:	Duan, Y.H., Sun, Y., Peng, M.J., Zhou, S.G.
Format:	Article
Language:	eng
Subjects:	Anisotropy Ca–Pb compounds Condensed matter: structure, mechanical and thermal properties Debye temperature Ductile brittle transition Elastic constants Elastic properties Elasticity, elastic constants Exact sciences and technology First-principles Mathematical analysis Mechanical and acoustical properties of condensed matter Mechanical properties of solids Modulus of elasticity Physics Poissons ratio Three dimensional
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Summary:	[Display omitted] •The Ca–Pb compounds are mechanically stable.•Ca3Pb has the largest hardness, while CaPb3 possesses the smallest hardness.•The elastic anisotropy follows the order Ca2Pb>Ca5Pb3>CaPb>Ca3Pb>CaPb3.•The order of ΘD is: Ca3Pb>Ca5Pb3>CaPb>Ca2Pb>CaPb3. To better clarify and understand the anisotropic elastic properties of Ca–Pb intermetallic compounds, the structural and elastic properties of the Ca–Pb compounds (Ca3Pb, Ca2Pb, Ca5Pb3, CaPb and CaPb3) have been investigated by using the first-principles calculations based on density functional theory. The calculated equilibrium structural parameters are in good agreement with the available experimental data. Elastic properties including bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio, are obtained by Voigt–Reuss–Hill approximation. All Ca–Pb compounds are mechanically stable. The brittle and ductile properties are discussed by using B/G and Poisson’s ratio. The elastic anisotropies of Ca–Pb compounds are investigated via the anisotropic index and the 3D figures of directional dependences of reciprocals of elastic moduli. Finally, the anisotropic sound velocities and Debye temperatures of the Ca–Pb compounds are predicted.
ISSN:	0925-8388 1873-4669