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Article Citation - WoS: 24Citation - Scopus: 24Anisotropic mechanical properties of Tl4Ag18Te11 compound with low thermal conductivity(Academic Press inc Elsevier Science, 2020) Gencer, Aysenur; Surucu, Ozge; Surucu, Gokhan; Deligoz, EnginThe anisotropic mechanical properties of Tl4Ag18Te11 compound was investigated elaborately for the first time by using Density Functional Theory calculations with the Vienna Ab-initio Simulation Package in this work. Tl4Ag18Te11 compound was optimized in the I4mm space group and the formation energy was determined as a negative value that is the indication of the experimental synthesizability of this compound. The optimized crystal structure was employed for the calculations of the elastic constants and the obtained values revealed the mechanical stability of Tl4Ag18Te11 compound. The polycrystalline properties were determined such as shear modulus, Poisson's ratio, etc. In addition, the anisotropic elastic properties were presented. The direction dependent sound waves velocities, polarization of the sound waves, enhancement factor and the power flow angle were determined. The thermal conductivity studies were performed and the minimum thermal conductivity (0.259 W m(-1)K(-1)) and the diffusion thermal conductivity (0.202 W m(-1)K(-1)) were calculated. This study illustrates the capability of this compound for the thermoelectric materials.Article Citation - WoS: 8Citation - Scopus: 9Experimental and Theoretical Investigation of the Mechanical Characteristics of Sillenite Compound: Bi12geo20<(Elsevier Science Sa, 2021) Surucu, Gokhan; Isik, Mehmet; Gencer, Aysenur; Gasanly, NizamiThe present study reports the mechanical and elastic characteristics of Bi12GeO20 (BGO) compound by experimental nanoindentation measurements and density functional theory (DFT) calculations. X-ray diffraction pattern of BGO was plotted and revealed diffraction peaks were associated with Miller indices of cubic crystalline structure with lattice constant of a = 10.304 angstrom. Two- and three-dimensional representations of Young's modulus, linear compressibility, shear modulus and Poisson's ratio were presented according to DFT calculations. The calculated elastic constants pointed out the mechanically stable and anisotropic behavior of the BGO. The hardness and Young's modulus ranges of the BGO calculated from DFT studies were found as 3.7-6.3 GPa and 61.7-98.9 GPa, respectively. Hardness and Young's modulus of BGO single crystal were also obtained by analyzing force-dependent nanoindentation experimental data. It was observed that hardness and Young's modulus decrease with increase of load in the low applied loads and then reaches saturation in the high applied loads. This behavior is known as indentation size effect. True hardness value was determined from proportional specimen resistance model as 4.1 GPa. The force independent region presented the Young's modulus as 114 GPa. (C) 2021 Elsevier B.V. All rights reserved.
