An ab initio study on the investigation of structural, electronic, mechanical and lattice dynamical properties of the M(2)AX type MAX phases Sc2AlB0.5C0.5, Sc2AlB0.5N0.5 and Sc2AlC0.5N0.5 compounds

Date

2017-10-01

Author

SÜRÜCÜ, GÖKHAN
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

188
views

0
downloads

The hypothetical Sc2AlB0.5C0.5, Sc2AlB0.5N0.5 and Sc2AlC0.5N0.5 compounds are M(2)AX type MAX phases referred to as #211 and have hexagonal crystal structure which conforms to P6(3)/mmc space group. These compounds have been investigated by using generalized gradient approximation in the Density Functional Theory and plane-wave pseudopotential method. After the optimization process of the compounds, their structural, electronic, mechanical, and lattice dynamical properties have been examined in detail. The calculated electronic band structure and the total electronic density of states indicated that all of our compounds have metallic behavior. The estimated elastic constants show that they are stable and have anisotropic character mechanically. Moreover, Sc2AlB0.5C0.5 and Sc2AlB0.5N0.5 are ductile, while Sc2AlC0.5N0.5 is brittle. Also, the obtained phonon dispersion curves indicate that Sc2AlC0.5N0.5 is stable, whereas Sc2AlB0.5C0.5 and Sc2AlB0.5N0.5 compounds are dynamically unstable with imaginary vibrational modes.

Subject Keywords

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

URI

https://hdl.handle.net/11511/66088

Journal

MATERIALS RESEARCH EXPRESS

DOI

https://doi.org/10.1088/2053-1591/aa9282

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

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...
First-principles investigation of CO and CO2 adsorption on gamma-Al2O3 supported monoatomic and diatomic Pt clusters Sensoy, Mehmet Gokhan; Toffoli, Hande; Toffolı, Danıele (Elsevier BV, 2020-01-01) Supported clusters of transition metal atoms are key components of heterogeneous catalysts. Understanding their interaction with small molecular species is therefore an important step in catalyst design. In this work, we provide a detailed first-principles investigation of the adsorption properties of CO and CO2 on Pt-n (n = 1, 2) clusters supported by a gamma-Al2O3 (1 0 0) substrate. In particular, important parameters such as the stability of the Pt clusters, molecular adsorption energies and vibration fr...
First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4) Erkisi, Aytac; YILDIZ, BUĞRA; DEMİR, KADİR; SÜRÜCÜ, GÖKHAN (IOP Publishing, 2019-07-01) In this resear, we have investigated electronic and magnetic behavior and also some mechanical properties of ternary zinc-based chalcogenides Zn(3)VCh(4) (Ch = S and Te) conform to P (4) over bar 3m space group with 215 space number, which have simple cubic (SC) crystal structure, by spin-polarized Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). To make extensive study within ab initio methods, after the optimization process to get optimal structural parameters in most suita...
The effect of annealing conditions on the red photoluminescence of nanocrystalline Si/SiO 2 films Wu, Xiaochun; Bek, Alpan; Bittner, Alexander M.; Eggs, Ch.; Ossadnik, Ch.; VEPREK, S (Elsevier BV, 2003-02-03) Nanocrystalline Si (nc-Si) embedded in a SiO2 matrix, fabricated by plasma CVD and a subsequent post-treatment shows a broad red photoluminescence (PL). In this paper, the effects of annealing temperature, atmosphere and time on the red PL from 1.75 to 1.5 eV have been investigated in detail. It is found that the spectral shift and the PL intensity from 1.75 to 1.5 eV show a strong and unique dependence on annealing conditions. For a PL approximately 1.75 eV, upon 400 °C forming gas annealing, the spectral ...
The investigation of electronic, magnetic, mechanical, and lattice dynamical properties of PdMX (M = Cr, Fe and X = Si and Ge) ferromagnetic half-Heusler metallics: an ab initio study ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN (IOP Publishing, 2017-06-01) PdMX (M = Cr, Fe and X = Si, Ge) half-Heusler alloys, have been investigated in cubic C1(b) crystal structure which conforms to F (4) over bar 3m space group by using local spin density approximation (LSDA) within the density functional theory (DFT). Firstly, for all materials, the most stable structural phase, which is type-II phase, has been determined. Then, all materials have been considered in ferromagnetic (FM), paramagnetic (PM) and antiferromagnetic (AFM) orders in the most stable type-II structure....

Citation Formats

G. SÜRÜCÜ and G. SÜRÜCÜ, “An ab initio study on the investigation of structural, electronic, mechanical and lattice dynamical properties of the M(2)AX type MAX phases Sc2AlB0.5C0.5, Sc2AlB0.5N0.5 and Sc2AlC0.5N0.5 compounds,” MATERIALS RESEARCH EXPRESS, pp. 0–0, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/66088.