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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]
Copyright of Materials Chemistry & Physics is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: An Ab-initio study of structural, elastic, electronic and thermodynamic properties of triclinic Cu7In3.
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  Data: <searchLink fieldCode="AR" term="%22Yu%2C+Ching-Feng%22">Yu, Ching-Feng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Cheng%2C+Hsien-Chie%22">Cheng, Hsien-Chie</searchLink><relatesTo>2</relatesTo><i> hccheng@fcu.edu.tw</i><br /><searchLink fieldCode="AR" term="%22Chen%2C+Wen-Hwa%22">Chen, Wen-Hwa</searchLink><relatesTo>1</relatesTo><i> whchen@pme.nthu.edu.tw</i>
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  Data: <searchLink fieldCode="JN" term="%22Materials+Chemistry+%26+Physics%22">Materials Chemistry & Physics</searchLink>. May2016, Vol. 174, p70-80. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Electric+properties+of+materials%22">Electric properties of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure+of+copper+compounds%22">Molecular structure of copper compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Elasticity%22">Elasticity</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Debye's+theory%22">Debye's theory</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Triclinic+crystal+system%22">Triclinic crystal system</searchLink>
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  Label: Abstract
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  Data: 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]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Materials Chemistry & Physics is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.matchemphys.2016.02.053
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 11
        StartPage: 70
    Subjects:
      – SubjectFull: Electric properties of materials
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Molecular structure of copper compounds
        Type: general
      – SubjectFull: Elasticity
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      – SubjectFull: Density functional theory
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      – SubjectFull: Debye's theory
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      – SubjectFull: Ab-initio calculations
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      – SubjectFull: Triclinic crystal system
        Type: general
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      – TitleFull: An Ab-initio study of structural, elastic, electronic and thermodynamic properties of triclinic Cu7In3.
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            NameFull: Yu, Ching-Feng
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            NameFull: Cheng, Hsien-Chie
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            NameFull: Chen, Wen-Hwa
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              Text: May2016
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              Y: 2016
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              Value: 174
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