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An Ab-initio study of structural, elastic, electronic and thermodynamic properties of triclinic Cu7In3.

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Title: An Ab-initio study of structural, elastic, electronic and thermodynamic properties of triclinic Cu7In3.
Authors: Yu, Ching-Feng1, Cheng, Hsien-Chie2 hccheng@fcu.edu.tw, Chen, Wen-Hwa1 whchen@pme.nthu.edu.tw
Source: Materials Chemistry & Physics. May2016, Vol. 174, p70-80. 11p.
Subjects: Electric properties of materials, Thermodynamics, Molecular structure of copper compounds, Elasticity, Density functional theory, Debye's theory, Ab-initio calculations, Triclinic crystal system
Abstract: First principles density functional theory calculations within the generalized gradient approximation are performed to comprehensively study the structural, elastic, electronic and thermodynamic properties of triclinic single and polycrystalline Cu 7 In 3 . The polycrystalline elastic properties are predicted using the Voigt–Reuss–Hill approximation and the thermodynamic properties are evaluated based on the quasi-harmonic Debye model. Their temperature, hydrostatic pressure or crystal orientation dependences are also addressed, and the predicted physical properties are compared with the literature experimental and theoretical data and also with those of three other Cu–In compounds, i.e., CuIn, Cu 2 In and Cu 11 In 9 . The present calculations show that in addition to being a much better conductor compared to Cu 2 In and Cu 11 In 9 , Cu 7 In 3 crystal reveals weak elastic anisotropy, high ductility and low stiffness, and tends to become more elastically isotropic at very high hydrostatic pressure. Moreover, the Cu 7 In 3 holds the largest high-temperature heat capacity among the four Cu–In compounds. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:First principles density functional theory calculations within the generalized gradient approximation are performed to comprehensively study the structural, elastic, electronic and thermodynamic properties of triclinic single and polycrystalline Cu 7 In 3 . The polycrystalline elastic properties are predicted using the Voigt–Reuss–Hill approximation and the thermodynamic properties are evaluated based on the quasi-harmonic Debye model. Their temperature, hydrostatic pressure or crystal orientation dependences are also addressed, and the predicted physical properties are compared with the literature experimental and theoretical data and also with those of three other Cu–In compounds, i.e., CuIn, Cu 2 In and Cu 11 In 9 . The present calculations show that in addition to being a much better conductor compared to Cu 2 In and Cu 11 In 9 , Cu 7 In 3 crystal reveals weak elastic anisotropy, high ductility and low stiffness, and tends to become more elastically isotropic at very high hydrostatic pressure. Moreover, the Cu 7 In 3 holds the largest high-temperature heat capacity among the four Cu–In compounds. [ABSTRACT FROM AUTHOR]
ISSN:02540584
DOI:10.1016/j.matchemphys.2016.02.053