Browsing by Author "Deligoz, Engin"
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Article Citation Count: 20Anisotropic mechanical properties of Tl4Ag18Te11 compound with low thermal conductivity(Academic Press inc Elsevier Science, 2020) Sürücü, Özge; Surucu, Ozge; Surucu, Gokhan; Deligoz, Engin; Electrical-Electronics EngineeringThe 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 Count: 20Enhanced hydrogen storage of a functional material: Hf2CF2 MXene with Li decoration(Elsevier, 2021) Sürücü, Özge; Aydin, Sezgin; Surucu, Ozge; Wang, Xiaotian; Deligoz, Engin; Surucu, Gokhan; Electrical-Electronics EngineeringIn this paper, the hydrogen storage properties of the Li-decorated stable Hf2CF2 MXene layer, obtained by the exfoliation of Al from Hf2AlC and F-termination, are considered by using first-principles calculations based on Density Functional Theory. First, the stability characteristics of the host structure (Hf2CF2 layer) are examined by investigating bulk Hf2AlC. To enhance the adsorbed number of H-2 molecules, the well-defined initial H-2 coordinates are constructed by CLICH (Cap-Like Initial Conditions for Hydrogens) and Monte Carlo-based algorithms. After the geometry optimizations of the designed H-2 systems on the Li/Hf2CF2 layer, the adsorption energies of nH(2)/Li/Hf2CF2 n = 1-10, 15, 20 and 25 systems are calculated, and the suitable values (0.2-0.6 eV/H-2) are obtained up to 15H(2). For n = 20 and 25 systems, which have adsorption energies of 0.15 eV/H-2 and 0.16 eV/H-2, respectively. The structural properties and adsorption geometries of these molecules are analyzed. Additionally, the partial density of the states, electron density difference maps, and Mulliken atomic charges are presented to identify the actual binding mechanism of the systems. The results reveal that the Li-decorated Hf2CF2 MXene layer can be preferred for the hydrogen storage applications due to its stable nature and the convenient adsorption characteristics.