The First Principles Approach to The Structural, Elastic, Electronic, Vibrational and Thermal Properties of CsCl type-ErAu Alloy
Journal Title: Cumhuriyet Science journal - Year 2017, Vol 38, Issue 4
Abstract
Lanthanide-gold binary alloys are very attracting attention in applications of electrical measuring technology based on resistance. Such materials are considered suitable for electrical circuits due to the large temperature stability. In this study, the structural, elastic, electronic, vibrational and thermal properties of the CsCl-type crystal structure of the ErAu binary alloy with two atoms in the unit cell are investigated in the framework of the first principles approach. The lattice parameter is found as 3.603 Å. Obtained structural parameters are consistent with the available studies. Considering of electronic properties, the electronic band structures, total and partial density of states of the ErAu alloy are determined. From these calculations, it has been decided that ErAu alloy is metallic in nature. The elastic constants are calculated using the stress-strain method. The elastic constants are also obtained for different pressure values. Elastic properties of the system present that ErAu alloy is mechanically stable at different pressure values. Phonon frequencies are calculated and the structure is determined as dynamically stable. To present the thermal properties of ErAu alloy, the free energy, entropy and heat capacity of the system are also obtained under increasing temperature values.
Authors and Affiliations
Yeşim MOGULKOC, Yasemin OZTEKIN CIFTCI
Keywords
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- EP ID EP488442
- DOI 10.17776/csj.348288
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