View in EDS

First-principles density functional calculations of physical properties of orthorhombic Au2Al crystal.

Saved in:
Bibliographic Details
Title: First-principles density functional calculations of physical properties of orthorhombic Au2Al crystal.
Authors: Chen, Wen-Hwa1, Yu, Ching-Feng1, Chiang, Kuo-Ning1, Cheng, Hsien-Chie2 hccheng@fcu.edu.tw
Source: Intermetallics. Jul2015, Vol. 62, p60-68. 9p.
Subjects: Density functional theory, Gold compounds, Crystal structure, Hydrostatic pressure, Electronic structure, Intermetallic compounds
Abstract: The study attempts to perform a systematical investigation of the thermodynamic, mechanical and electronic properties of orthorhombic Au 2 Al crystal by using first-principles calculations incorporated with a quasi-harmonic Debye model. In addition, their temperature, hydrostatic pressure and direction dependences are also addressed. The investigation begins with evaluation of the equilibrated lattice constants and elastic constants of Au 2 Al single crystal. Next, the mechanical features of the single crystal, such as ductile-brittle characteristic and elastic anisotropy, are assessed based on the Cauchy pressures, shear anisotropy factors and directional Young's modulus. Alternatively, the pressure-dependence of polycrystalline mechanical properties of Au 2 Al, including bulk, shear and Young's moduli, and ductility, brittleness and microhardness characteristics are also estimated. Furthermore, the study also characterizes the temperature-dependence of thermodynamic properties of Au 2 Al single crystal, namely, Debye temperature and heat capacity. At last, electronic characteristic analysis is carried out to predict the electronic band structures and density of states profiles of the crystal. The calculation results indicate that Au 2 Al crystal is an elastically anisotropic material at zero pressure and a highly ductile material with low stiffness. In addition, the Young's moduli of the crystal would be markedly enhanced with the increase of the hydrostatic pressure. It is also found that the heat capacity of Au 2 Al at low temperature strictly sticks to the Debye T 3 law. [ABSTRACT FROM AUTHOR]
Copyright of Intermetallics 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
Description
Abstract:The study attempts to perform a systematical investigation of the thermodynamic, mechanical and electronic properties of orthorhombic Au 2 Al crystal by using first-principles calculations incorporated with a quasi-harmonic Debye model. In addition, their temperature, hydrostatic pressure and direction dependences are also addressed. The investigation begins with evaluation of the equilibrated lattice constants and elastic constants of Au 2 Al single crystal. Next, the mechanical features of the single crystal, such as ductile-brittle characteristic and elastic anisotropy, are assessed based on the Cauchy pressures, shear anisotropy factors and directional Young's modulus. Alternatively, the pressure-dependence of polycrystalline mechanical properties of Au 2 Al, including bulk, shear and Young's moduli, and ductility, brittleness and microhardness characteristics are also estimated. Furthermore, the study also characterizes the temperature-dependence of thermodynamic properties of Au 2 Al single crystal, namely, Debye temperature and heat capacity. At last, electronic characteristic analysis is carried out to predict the electronic band structures and density of states profiles of the crystal. The calculation results indicate that Au 2 Al crystal is an elastically anisotropic material at zero pressure and a highly ductile material with low stiffness. In addition, the Young's moduli of the crystal would be markedly enhanced with the increase of the hydrostatic pressure. It is also found that the heat capacity of Au 2 Al at low temperature strictly sticks to the Debye T 3 law. [ABSTRACT FROM AUTHOR]
ISSN:09669795
DOI:10.1016/j.intermet.2015.03.009