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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.
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]
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Database: Engineering Source
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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]
ISSN:09258388
DOI:10.1016/j.jallcom.2014.09.031