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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]
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Database: Engineering Source
Description
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]
ISSN:12932558
DOI:10.1016/j.solidstatesciences.2017.04.001