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Article Citation - WoS: 23Citation - Scopus: 24First Principles Study on the Structural, Electronic, Mechanical and Lattice Dynamical Properties of Xrhsb (x = Ti and Zr) Paramagnet Half-Heusler Antimonides(Iop Publishing Ltd, 2019) Surucu, Gokhan; Candan, Abdullah; Erkisi, Aytac; Gencer, Aysenur; Gullu, Hasan HuseyinThe half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the F (4) over bar 3m space group with 216 as the space number, have been investigated using Generalized Gradient Approximation (GGA) implemented in Density Functional Theory (DFT). The calculated formation enthalpies and the plotted energy-volume curves of different types of structural phases (alpha, beta, and gamma) in these alloys indicate that the gamma-phase structure is the best energetically suitable structure. In addition, TiRhSb and ZrRhSb alloys have been found as paramagnetic (PM) with the investigation of antiferromagnetic (AFM), ferromagnetic (FM), and paramagnetic (PM) orders in the most stable gamma-phase structure. Therefore, their electronic, mechanical, and dynamical properties have been examined in the gamma structural phase and paramagnetic order. These alloys have semiconducting nature due to the observed same band gaps in both the majority and minority spin channels of the calculated spin-polarised electronic band structure. These calculated band gaps are 0.75 eV for gamma-TiRhSb and 1.18 eV for gamma-ZrRhSb. The predicted elastic constants indicate that the alloys in this study are mechanically stable and show nearly isotropic behavior in the gamma structural phase. Also, the minimum and the diffuson thermal conductivites have been determined for these alloys. Finally, the calculated phonon dispersion spectras for the gamma-TiRhSb and gamma-ZrRhSb half-Heusler antimonide alloys show the dynamic stability of these systems.Article Citation - WoS: 2Integrating Theoretical and Experimental Approaches To Unveil the Mechanical Properties of Cusbse2 Thin Films(Iop Publishing Ltd, 2024) Surucu, Ozge; Gencer, Aysenur; Usanmaz, Demet; Parlak, Mehmet; Surucu, GokhanAn exhaustive investigation of the mechanical characteristics of CuSbSe2 thin films is conducted in this study by combining experimental nanoindentation methods with theoretical simulations. The Ab-initio Molecular Dynamics (AIMD) calculations are performed with the machine learning (ML) force fields. By employing the Vienna Ab-initio Simulation Package (VASP) based on Density Functional Theory (DFT), theoretical inquiries are carried out to identify crucial parameters, such as bonding characteristics, elastic constants, hardness, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. Experimental validation is conducted using nanoindentation to investigate load-dependent hardness and Young's modulus in a manner that closely matches the theorized predictions. The anomalies between experimental and theoretical outcomes are ascribed to anisotropic behavior and grain boundaries. Furthermore, an investigation is conducted into the directional dependence of sound wave velocities in the CuSbSe2 films, leading to the revelation of intricate elastic property details. By employing an integrated theoretical-experimental approach, the present attempt not only increases the knowledge concerning CuSbSe2 films but also fortifies the relationship between theory and experiment, thereby bolstering the dependability of our results. The insights provided as a result of this paper facilitate the development of CuSbSe2 film applications in a variety of technological fields in the future.
