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
Related Articles
- EP ID EP488442
- DOI 10.17776/csj.348288
- Views 94
- Downloads 0
Novel Fluorene and Pyrrole Comprising Copolymers: Effect of Copolymer Feed Ratio on Electrochromic and Electrochemical Properties
Herein, synthesis of two homopolymers namely, poly-2,2′-(9,9-dioctyl-9h-fluorene-2,7-diyl)bisthiophene (PBT), poly-pyrrole-3-carboxylic acid (PP3CA) and fluorene and pyrrole comprising five novel copolymers (CoP1, CoP2,...
Relationship Between Fuzzy Soft Topological Spaces and (X,\tau _{e}) Parameter Spaces
In this paper, the relation between fuzzy soft topological spaces and parameter spaces is introduced. After defining the parametrical property of fuzzy soft sets and we give some examples.
Investigation of Antitumor and Antibacterial Properties of Some New Thiophene-2,5-Dicarboxylic Acid bis-aryl (alkyl) amide Compounds
Thiophene-derived compounds are of interest in chemistry, biology and pharmacology because of their various pharmacological activities This study aims to investigate the antitumor and antibacterial activity of thiophene-...
The Effect of Polymer Structures on Polymer Stabilized Blue Phase Liquid Crystals
In the present work, the effects of polymer structures on blue phase liquid crystals were carried out. Blue-phase liquid crystal samples with wide temperature range including room temperature were obtained by means of th...
Photonuclear Reaction Results of Energy Levels of Iodine Isotopes
In this study, photonuclear reaction of 127I has been studied by using bremsstrahlung photons of 18 MeV endpoint energy via a clinical linear accelerator. As a result of this, 127I(γ,n)126I and 127I(n,γ)128I reactions ha...