Electronic and lattice dynamical properties of Ti2SiB MAX phase

Download

index.pdf

Date

2018-07-01

Author

Gencer, Ayşenur
SÜRÜCÜ, GÖKHAN

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

174
views

0
downloads

The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB has been performed and the results have been compared with Ti2SiC, Ti2SiN, and Ti2AlB that are studied in the literature. Then the band structure and corresponding partial density of states are computed. In addition, charge density and Bader charge analysis have been performed. The elastic constants have been obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Vickers Hardness of polycrystalline aggregates have been derived, and the relevant mechanical properties have been discussed. Moreover, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young's and Shear moduli. Furthermore, the phonon dispersion curves as well as corresponding phonon PDOS, and thermodynamical properties such as free energy, entropy and heat capacity have been computed and the obtained results have been discussed in detail. This study provides the first considerations of Ti2SiB that could have a potential application in nuclear industry.

Subject Keywords

Electronic, Optical and Magnetic Materials, Surfaces, Coatings and Films, Polymers and Plastics, Metals and Alloys, Biomaterials

URI

https://hdl.handle.net/11511/56457

Journal

MATERIALS RESEARCH EXPRESS

DOI

https://doi.org/10.1088/2053-1591/aace7f

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Electronic and structural properties of armchair SWCNT/TiO2(110)-(1 x 2) system Tayran, C.; ÇAKMAK, MELEK; Elliatioglu, S. (Elsevier BV, 2011-03-01) We have presented structural and electronic properties of single-walled carbon nanotubes (CNTs) with armchair chirality on the reconstructed rutile TiO2(110)-(1 x 2) surface by means of ab initio calculations using density functional theory. For the TiO2 surface reconstruction, we have adopted an added-row model which was experimentally proposed in parallel to STM patterns and theoretically agreed by first principle calculations. In this work, we have studied, as examples, two CNTs with different sizes, (3,...
Electrical and magnetic properties of Si ion implanted YBa2Cu3O7-delta thin films and microbridges Avci, I; Tepe, A; Serincan, U; Oktem, B; Turan, Raşit; Abukay, D (Elsevier BV, 2004-11-01) Fabrication of superconducting bilayer YBa2Cu3O7-delta (YBCO) thin film structure by Si ion implantation and properties of microbridge patterned on that are presented. YBCO thin film of 150 nm thickness was grown on single crystal (100) SrTiO3 substrate by inverted cylindrical magnetron sputtering. The sample was implanted with 100 keV, 1 X 10(16) Si ions/cm(2). Upon implantation with Si, the sample lost its electrical conductivity and diamagnetism while its crystalline structure was preserved after the ann...
Structural and optical properties of thermally annealed thallium indium disulfide thin films Guler, I; Hasanlı, Nızamı (Elsevier BV, 2020-06-30) Structural and optical properties of thallium indium disulfide (TlInS2) thin films, deposited by thermal evaporation technique and thermally annealed at different temperatures, were analyzed. Crystallite size, dislocation density and lattice strain of the thin films were found from X-ray diffraction experiments. The atomic compositions of the films were determined from energy dispersive spectroscopy analysis. Surface morphology of the films was analyzed using atomic force microscopy. From room temperature t...
Atomic and electronic structure of rigid carbon atomic chains Usanmaz, D.; Srivastava, G. P. (Wiley, 2012-09-01) We have reported, from ab initio calculations, on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated armchair graphene nanoribbons (AGNR) and zig-zag graphene nanoribbons (ZGNR). Several lengths (N?=?29 atoms) and forms of the chains have been considered. All models are found to be metallic in nature, with chemical bonding more like $\cdots {\rm C}- {\rm C}\equiv {\rm C}- {\rm C}\equiv {\rm C}\cdots $ (as in polyyne) for odd-numbered chain...
First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides SÜRÜCÜ, GÖKHAN; CANDAN, ABDULLAH; Erkisi, Aytac; Gencer, Ayşenur; Güllü, Hasan Hüseyin (IOP Publishing, 2019-10-01) The 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 e...

Citation Formats

A. Gencer and G. SÜRÜCÜ, “Electronic and lattice dynamical properties of Ti2SiB MAX phase,” MATERIALS RESEARCH EXPRESS, pp. 0–0, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56457.