Structural, mechanical and thermodynamic properties of AuIn2 crystal under pressure: A first-principles density functional theory calculation.
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| Title: | Structural, mechanical and thermodynamic properties of AuIn2 crystal under pressure: A first-principles density functional theory calculation. |
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| Authors: | Yu, Ching-Feng1, Cheng, Hsien-Chie2 hccheng@fcu.edu.tw, Chen, Wen-Hwa1 whchen@pme.nthu.edu.tw |
| Source: | Journal of Alloys & Compounds. Jan2015, Vol. 619, p576-584. 9p. |
| Subjects: | Gold compounds, Density functional theory, Thermodynamics, Crystal structure, Hydrostatic pressure, Temperature effect, Young's modulus |
| Abstract: | The structural, mechanical and thermodynamic properties of cubic AuIn 2 crystal in the cubic fluorite structure, and also their temperature, hydrostatic pressure and direction dependences are investigated using first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized lattice constants of AuIn 2 single crystal are first evaluated, by which its hydrostatic pressure-dependent elastic constants are also derived. Then, the hydrostatic pressure-dependent mechanical characteristics of the single crystal, including ductile/brittle behavior and elastic anisotropy, are explored according to the characterized angular character of atomic bonding, Zener anisotropy factor and directional Young’s modulus. Moreover, the polycrystalline elastic properties of AuIn 2 , such as bulk modulus, shear modulus and Young’s modulus, and its ductile/brittle and microhardness characteristics are assessed versus hydrostatic pressure. Finally, the temperature-dependent Debye temperature and heat capacity of AuIn 2 single crystal are investigated by quasi-harmonic Debye modeling. The present results reveal that AuIn 2 crystal demonstrates low elastic anisotropy, low hardness and high ductility. Furthermore, its heat capacity strictly follows the Debye T 3 -law at temperatures below the Debye temperature, and reaches the Dulong–Petit limit at temperatures far above the Debye temperature. [ABSTRACT FROM AUTHOR] |
| 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: 99062415 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Structural, mechanical and thermodynamic properties of AuIn2 crystal under pressure: A first-principles density functional theory calculation. – Name: Author Label: Authors Group: Au 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> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Alloys+%26+Compounds%22">Journal of Alloys & Compounds</searchLink>. Jan2015, Vol. 619, p576-584. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Gold+compounds%22">Gold compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrostatic+pressure%22">Hydrostatic pressure</searchLink><br /><searchLink fieldCode="DE" term="%22Temperature+effect%22">Temperature effect</searchLink><br /><searchLink fieldCode="DE" term="%22Young's+modulus%22">Young's modulus</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The structural, mechanical and thermodynamic properties of cubic AuIn 2 crystal in the cubic fluorite structure, and also their temperature, hydrostatic pressure and direction dependences are investigated using first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized lattice constants of AuIn 2 single crystal are first evaluated, by which its hydrostatic pressure-dependent elastic constants are also derived. Then, the hydrostatic pressure-dependent mechanical characteristics of the single crystal, including ductile/brittle behavior and elastic anisotropy, are explored according to the characterized angular character of atomic bonding, Zener anisotropy factor and directional Young’s modulus. Moreover, the polycrystalline elastic properties of AuIn 2 , such as bulk modulus, shear modulus and Young’s modulus, and its ductile/brittle and microhardness characteristics are assessed versus hydrostatic pressure. Finally, the temperature-dependent Debye temperature and heat capacity of AuIn 2 single crystal are investigated by quasi-harmonic Debye modeling. The present results reveal that AuIn 2 crystal demonstrates low elastic anisotropy, low hardness and high ductility. Furthermore, its heat capacity strictly follows the Debye T 3 -law at temperatures below the Debye temperature, and reaches the Dulong–Petit limit at temperatures far above the Debye temperature. [ABSTRACT FROM AUTHOR] – 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.2014.09.031 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 576 Subjects: – SubjectFull: Gold compounds Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Thermodynamics Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Hydrostatic pressure Type: general – SubjectFull: Temperature effect Type: general – SubjectFull: Young's modulus Type: general Titles: – TitleFull: Structural, mechanical and thermodynamic properties of AuIn2 crystal under pressure: A first-principles density functional theory calculation. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Yu, Ching-Feng – PersonEntity: Name: NameFull: Cheng, Hsien-Chie – PersonEntity: Name: NameFull: Chen, Wen-Hwa IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 01 Text: Jan2015 Type: published Y: 2015 Identifiers: – Type: issn-print Value: 09258388 Numbering: – Type: volume Value: 619 Titles: – TitleFull: Journal of Alloys & Compounds Type: main |
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