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Theoretical assessment of structural, mechanical, and thermodynamic properties of Pd2Al.

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Title: Theoretical assessment of structural, mechanical, and thermodynamic properties of Pd2Al.
Authors: Chen, Wen-Hwa1, Yu, Ching-Feng1 d9733548@oz.nthu.edu.tw, Cheng, Hsien-Chie2 hccheng@fcu.edu.tw
Source: Solid State Sciences. Jun2017, Vol. 68, p10-18. 9p.
Subjects: Intermetallic compounds, Elastic constants, Thermal conductivity, Thermodynamics, Debye temperatures
Abstract: The physical properties, namely structural, mechanical, and thermodynamic properties, of Pd 2 Al intermetallic compound were explored through first-principles calculations within the framework of density functional theory. The calculated lattice constants were consistent with the available experimental data. The calculated elastic constants revealed that Pd 2 Al was mechanically stable. By the predicted elastic constants, several related properties, namely Cauchy pressures, shear anisotropy factors, directional Young's modulus, bulk, shear and Young's moduli, the ratio of K / G , Vickers hardness, sound velocity, and minimum thermal conductivity for Pd 2 Al were evaluated. According to the calculated results, it was found that Pd 2 Al possesses a highly anisotropic feature and behaves in a ductile manner with low stiffness. Finally, temperature-dependence of thermodynamic properties, namely Debye temperature and heat capacity, were also evaluated through the quasi-harmonic Debye model. [ABSTRACT FROM AUTHOR]
Copyright of Solid State Sciences 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
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Header DbId: egs
DbLabel: Engineering Source
An: 123079059
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Theoretical assessment of structural, mechanical, and thermodynamic properties of Pd2Al.
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  Data: <searchLink fieldCode="AR" term="%22Chen%2C+Wen-Hwa%22">Chen, Wen-Hwa</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yu%2C+Ching-Feng%22">Yu, Ching-Feng</searchLink><relatesTo>1</relatesTo><i> d9733548@oz.nthu.edu.tw</i><br /><searchLink fieldCode="AR" term="%22Cheng%2C+Hsien-Chie%22">Cheng, Hsien-Chie</searchLink><relatesTo>2</relatesTo><i> hccheng@fcu.edu.tw</i>
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  Data: <searchLink fieldCode="JN" term="%22Solid+State+Sciences%22">Solid State Sciences</searchLink>. Jun2017, Vol. 68, p10-18. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Intermetallic+compounds%22">Intermetallic compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Elastic+constants%22">Elastic constants</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+conductivity%22">Thermal conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Debye+temperatures%22">Debye temperatures</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The physical properties, namely structural, mechanical, and thermodynamic properties, of Pd 2 Al intermetallic compound were explored through first-principles calculations within the framework of density functional theory. The calculated lattice constants were consistent with the available experimental data. The calculated elastic constants revealed that Pd 2 Al was mechanically stable. By the predicted elastic constants, several related properties, namely Cauchy pressures, shear anisotropy factors, directional Young's modulus, bulk, shear and Young's moduli, the ratio of K / G , Vickers hardness, sound velocity, and minimum thermal conductivity for Pd 2 Al were evaluated. According to the calculated results, it was found that Pd 2 Al possesses a highly anisotropic feature and behaves in a ductile manner with low stiffness. Finally, temperature-dependence of thermodynamic properties, namely Debye temperature and heat capacity, were also evaluated through the quasi-harmonic Debye model. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Solid State Sciences 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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    Identifiers:
      – Type: doi
        Value: 10.1016/j.solidstatesciences.2017.04.001
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      – Code: eng
        Text: English
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        PageCount: 9
        StartPage: 10
    Subjects:
      – SubjectFull: Intermetallic compounds
        Type: general
      – SubjectFull: Elastic constants
        Type: general
      – SubjectFull: Thermal conductivity
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Debye temperatures
        Type: general
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      – TitleFull: Theoretical assessment of structural, mechanical, and thermodynamic properties of Pd2Al.
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            NameFull: Yu, Ching-Feng
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            – D: 01
              M: 06
              Text: Jun2017
              Type: published
              Y: 2017
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              Value: 68
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