Investigation of structural, electronic, anisotropic elastic, and lattice dynamical properties of MAX phases borides: An Ab-initio study on hypothetical &ITM(2)AB&IT (M = &ITTi&IT, &ITZr&IT, & A = &ITAl&IT, &ITGa&IT, &ITIn&IT) compounds

Date

2018-01-01

Author

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

92
views

0
downloads

The structural, electronic, anisotropic elastic, and lattice dynamical properties of the M(2)AB (M = Ti, Zr, Hf; A = Al, Ga, In) compounds belong to the family of MAX phases have been investigated by accomplishing the first principles density functional theory (DFT) calculations with utilizing the generalized-gradient approximation (GGA). Structural parameters, formation enthalpies, and X-ray diffraction patterns have been calculated for all compounds. Electronic band structure and corresponding density of states (DOS) have been obtained. Having negative formation enthalpy showed that, all compounds could be experimentally synthesized. Also, among the nine different M(2)AB compounds, the most stable one has been found as Hf2InB with respect to the formation enthalpies and band filling theory calculations. Moreover, the elastic constants have been predicted using the stress-finite strain technique. The numerical estimations of the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Pugh's modulus, hardness, thermal conductivities, and anisotropy factors have been studied. All compounds are found to have low thermal conductivity and all compounds (except Zr involved ones) are hard materials and mechanically stable. Furthermore, the phonon dispersion curves as well as corresponding phonon PDOS have been plotted.

Subject Keywords

Borides, Elastic properties, Mechanical properties, Phonons, Electronic properties, MAX phases

URI

https://hdl.handle.net/11511/64200

Journal

MATERIALS CHEMISTRY AND PHYSICS

DOI

https://doi.org/10.1016/j.matchemphys.2017.09.050

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds Surucu, Gokhan; IŞIK, MEHMET; CANDAN, ABDULLAH; Wang, Xiaotian; Güllü, Hasan Hüseyin (Elsevier BV, 2020-06-15) Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds have been investigated according to density functional theory and generalized gradient approximation. Among alpha, beta and gamma structural phases, gamma-phase structure has been found as the most stability characteristics depending on the calculated formation enthalpies, energy-volume dependencies and Cauchy pressures. Energy-volume plots of possible magnetic orders of gamma-phase ...
DFT-based ab-initio study of half-Heusler KCaP compound MOĞULKOÇ, YEŞİM; ÇİFTCİ, YASEMİN; SÜRÜCÜ, GÖKHAN (2018-01-01) An ab-initio study of structural, elastic, electronic and optical properties of KCaP compound with space group F (4) over bar 3m have been reported using the plane-wave pseudo-potential technique based on density functional theory under pressure effect. The elastic anisotropy of compound is investigated in terms of Poisson's ratio, shear modulus and Young's modulus with pressure effect. The electronic band structure calculations and charge densities are obtained. Optical properties are also investigated and...
Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds Gencer, Ayşenur; Yılmaz, İnanç; Bayhan, Ülkü; Sürücü, Gökhan (2019-03-01) The structural, mechanical and lattice dynamical properties of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) have been investigated using the first principles calculations with the generalized gradient approximation (GGA) based on Density Functional Theory (DFT). The obtained negative formation energies of Cr2AB indicate that these compounds are stable and could be synthesized. Some basic physical parameters such as lattice constants, elastic constants, bulk modulus, Shear modulus, Young’s modulus, a...
Evaluation of mechanical properties of Bi12SiO20 sillenite using first principles and nanoindentation Isik, M.; Sürücü, Gökhan; Gencer, A.; Hasanlı, Nızamı (2021-08-01) The mechanical and anisotropic elastic properties of Bi12SiO20 (BSO) were investigated using density functional theory (DFT) calculations and nanoindentation. The calculated and experimentally observed XRD patterns of the compound were reported and the crystal structure of the BSO was determined to be cubic with the lattice constant of a = 1.025 nm. The second-order elastic constants and related polycrystalline elastic moduli (e.g. shear modulus, Young's modulus, Poisson's ratio, linear compressibility and ...
First-principles calculations for the structural and electronic properties of GaAs1-xPx nanowires Mohammad, Rezek; Katırcıoğlu, Şenay (2016-03-01) Structural stability and electronic properties of GaAs1-xPx (0.0 <= x <= 1.0) nanowires (NWs) in zinc-blende (ZB) (similar to 5 <= diameter <= similar to 21 angstrom) and wurtzite (WZ) (similar to 5 <= diameter <= similar to 29 angstrom) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs (x = 0.0) and GaP (x = 1.0) compound NWs inWZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs1-xPx alloy NWs, the energetically ...

Citation Formats

G. SÜRÜCÜ, “Investigation of structural, electronic, anisotropic elastic, and lattice dynamical properties of MAX phases borides: An Ab-initio study on hypothetical &ITM(2)AB&IT (M = &ITTi&IT, &ITZr&IT, & A = &ITAl&IT, &ITGa&IT, &ITIn&IT) compounds,” MATERIALS CHEMISTRY AND PHYSICS, pp. 106–117, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64200.