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Anisotropic elastic properties of the Ca–Pb compounds
Duan, Y.H. ; Sun, Y. ;
Peng
, M.J. ; Zhou, S.G.
Journal of alloys and compounds, 2014-05, Vol.595, p.14-21
[Periódico revisado por pares]
Kidlington: Elsevier B.V
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Título:
Anisotropic elastic properties of the Ca–Pb compounds
Autor:
Duan, Y.H.
;
Sun, Y.
;
Peng
, M.J.
;
Zhou, S.G.
Assuntos:
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
É parte de:
Journal of alloys and compounds, 2014-05, Vol.595, p.14-21
Notas:
ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ObjectType-Article-1
ObjectType-Feature-2
Descrição:
[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.
Editor:
Kidlington: Elsevier B.V
Idioma:
Inglês
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