First-principles density functional calculation of mechanical, thermodynamic and electronic properties of CuIn and Cu2In crystals
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| Title: | First-principles density functional calculation of mechanical, thermodynamic and electronic properties of CuIn and Cu |
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| Authors: | Cheng, Hsien-Chie1,2 hccheng@fcu.edu.tw, Yu, Ching-Feng3, Chen, Wen-Hwa3 whchen@pme.nthu.edu.tw |
| Source: | Journal of Alloys & Compounds. Jan2013, Vol. 546, p286-295. 10p. |
| Subjects: | Density functionals, Thermodynamics, Electric properties of metals, Copper compounds, Metal crystals, Electronic structure, Approximation theory |
| Abstract: | Abstract: The study aims at assessing the mechanical, thermodynamic and electronic properties of single-crystalline and polycrystalline CuIn and Cu2In intermetallic compound (IMC) crystals using first-principles calculation based on the density functional theory within the generalized gradient approximation. The lattice constants and the five independent elastic constants of the two hexagonal single crystal structures are first calculated as a function of hydrostatic pressure, and their elastic anisotropy is examined through the computation of the crystal direction-dependent elastic modulus and the Zener anisotropy factor. Subsequently, their associated pressure-dependent polycrystalline elastic properties are also predicted, by which the ductility or brittleness of the IMC materials is characterized. Moreover, the temperature-dependent Debye temperature and heat capacity of these two IMC nanocrystals are determined using a quasi-harmonic Debye model, and their electronic band structures and density of states profiles are examined through analysis of electronic characteristics. The calculation results show that these two IMC crystals are not only an elastically anisotropic, low stiff and very ductile material but also a conductor. The elastic anisotropy, Debye temperature and heat capacity of Cu2In single crystal all surpass those of CuIn, and also, Cu2In crystal tends to be much stiffer than CuIn. Besides, the heat capacity of these two nanocrystals strictly follows with the well-known T3-law at temperature below the Debye temperature and would reach the Dulong–Petit limit at temperature above the Debye temperature. [Copyright &y& Elsevier] |
| Copyright of Journal of Alloys & Compounds 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.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 83653115 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: First-principles density functional calculation of mechanical, thermodynamic and electronic properties of CuIn and Cu<subscript>2</subscript>In crystals – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Cheng%2C+Hsien-Chie%22">Cheng, Hsien-Chie</searchLink><relatesTo>1,2</relatesTo><i> hccheng@fcu.edu.tw</i><br /><searchLink fieldCode="AR" term="%22Yu%2C+Ching-Feng%22">Yu, Ching-Feng</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Chen%2C+Wen-Hwa%22">Chen, Wen-Hwa</searchLink><relatesTo>3</relatesTo><i> whchen@pme.nthu.edu.tw</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Alloys+%26+Compounds%22">Journal of Alloys & Compounds</searchLink>. Jan2013, Vol. 546, p286-295. 10p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+properties+of+metals%22">Electric properties of metals</searchLink><br /><searchLink fieldCode="DE" term="%22Copper+compounds%22">Copper compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+crystals%22">Metal crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Approximation+theory%22">Approximation theory</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: The study aims at assessing the mechanical, thermodynamic and electronic properties of single-crystalline and polycrystalline CuIn and Cu2In intermetallic compound (IMC) crystals using first-principles calculation based on the density functional theory within the generalized gradient approximation. The lattice constants and the five independent elastic constants of the two hexagonal single crystal structures are first calculated as a function of hydrostatic pressure, and their elastic anisotropy is examined through the computation of the crystal direction-dependent elastic modulus and the Zener anisotropy factor. Subsequently, their associated pressure-dependent polycrystalline elastic properties are also predicted, by which the ductility or brittleness of the IMC materials is characterized. Moreover, the temperature-dependent Debye temperature and heat capacity of these two IMC nanocrystals are determined using a quasi-harmonic Debye model, and their electronic band structures and density of states profiles are examined through analysis of electronic characteristics. The calculation results show that these two IMC crystals are not only an elastically anisotropic, low stiff and very ductile material but also a conductor. The elastic anisotropy, Debye temperature and heat capacity of Cu2In single crystal all surpass those of CuIn, and also, Cu2In crystal tends to be much stiffer than CuIn. Besides, the heat capacity of these two nanocrystals strictly follows with the well-known T3-law at temperature below the Debye temperature and would reach the Dulong–Petit limit at temperature above the Debye temperature. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Alloys & Compounds 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: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.jallcom.2012.08.077 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 286 Subjects: – SubjectFull: Density functionals Type: general – SubjectFull: Thermodynamics Type: general – SubjectFull: Electric properties of metals Type: general – SubjectFull: Copper compounds Type: general – SubjectFull: Metal crystals Type: general – SubjectFull: Electronic structure Type: general – SubjectFull: Approximation theory Type: general Titles: – TitleFull: First-principles density functional calculation of mechanical, thermodynamic and electronic properties of CuIn and Cu2In crystals Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Cheng, Hsien-Chie – PersonEntity: Name: NameFull: Yu, Ching-Feng – PersonEntity: Name: NameFull: Chen, Wen-Hwa IsPartOfRelationships: – BibEntity: Dates: – D: 05 M: 01 Text: Jan2013 Type: published Y: 2013 Identifiers: – Type: issn-print Value: 09258388 Numbering: – Type: volume Value: 546 Titles: – TitleFull: Journal of Alloys & Compounds Type: main |
| ResultId | 1 |
