The First Principles Investigation of Structural, Electronic, Mechanical and Lattice Dynamical Properties of the B and N Doped M2AX Type MAX Phases Ti2AlB0.5C0.5 and Ti2AlN0.5C0.5 Compounds

Date

2018-08-01

Author

Sürücü, Gökhan
Erkişi, Aytaç

Metadata

Show full item record

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

Item Usage Stats

180
views

0
downloads

Ti2AlB0.5C0.5and Ti2AlN0.5C0.5compoundswhich are calledM2AXtype MAX phasesreferred to as 211 andhavehexagonal crystal structure with conform to P63/mmcspace group, havebeen examinedby using Generalized GradientApproximation (GGA) in the Density Functional Theory (DFT)as implemented in CASTEPsoftware package. In this study, theelectronic, elastic, and lattice dynamical properties of these compounds have been investigatedwithintheab initiostudy. These compounds show metallic behavior since there is no band gap in the calculated electronic band structures.The estimated elastic constants of these compounds indicate that they are mechanically stable and their bonding nature is ionic and also, Ti2AlN0.5C0.5compund hasanisotropic character inmechanically whereas the behavior of Ti2AlB0.5C0.5compound is nearlyisotropic.Moreover, both of our compounds are brittle materials. Also, these compounds are dynamically stable since there are no soft modes in their plotted phonon dispersion curves.

URI

https://dergipark.org.tr/en/pub/boron/issue/36298/333855
https://hdl.handle.net/11511/89295

Journal

Journal of Boron

DOI

https://doi.org/10.30728/boron.333855

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

The electronic and elasticity properties of new half-metallic chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te): an ab initio study ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN (Informa UK Limited, 2019-02-16) The ternary copper-based chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te), which have simple cubic (SC) crystal structure and conform to space group with 215 space number, have been investigated by spin-polarised generalised gradient approximation (GGA) in the framework of density functional theory (DFT). All systems have been considered in ferromagnetic (FM) order. The mechanical and thermal properties and the electronic band structures of these systems have been investigated after the well-opti...
Theoretical Study of Thermal Rearrangements of 1-Hexen-5-yne, 1,2,5-Hexatriene, and 2-Methylenebicyclo[2.1.0]pentane Bozkaya, Ugur; Özkan, İlker (2012-03-02) In this research, a comprehensive theoretical investigation of the thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane is carried out employing density functional theory (DFT) and high level ab initio methods, such as the complete active space self-consistent field (CASSCF), multireference second-order Moller-Plesset perturbation theory (MRMP2), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. The potential energy surface (PES) for the ...
The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN (2018-12-01) Full-Heusler Fe3M (M=Al, Ga, Si and Ge) alloys whose crystal structure is DO3-type disordered structure which conforms to Fm (3) over barm space group, have been investigated by using Local Spin Density Approximation (LSDA) and Generalized Gradient Spin Approximation (GGSA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. After the examination of ground states of our materials in DO3-type structure, their full structural, mechanical properties and...
An algebraic method for designing controllers for multi-input multi-output linear systems via s-domain input-output decoupling Özgören, Mustafa Kemal (2009-03-01) The method introduced here is applicable for multi-input multi-output, linear, and time-invariant systems. The state and output equations of the system, which are originally expressed in the t-domain, are first transformed into the s-domain. Then, input-output decoupling is achieved by generating the actual control variables as combinations of virtual control variables in such a way that each output is controlled by only the dedicated one of the virtual control variables. As the next stage, appropriate line...
The electronic band structures of InNxAs1-x, InNxSb1-x and InAsxSb1-x, alloys Mohammad, Rezek; Katırcıoğlu, Şenay (Elsevier BV, 2009-02-05) The band cap bowings of InNxAs1-x, InNxSb1-x, and InAsxSb1-x alloys defined by the optimized lattice constants are investigated using empirical tight binding (ETB) method. The present ETB energy parameters which take the nearest neighbor interactions into account with sp(3)d(2) basis are determined to be sufficient to provide a typical feature for the band gap bowings of the alloys. The band gap bowing parameter is found to be relatively large in both InNxAs1-x and InNxSb1-x compared to InAsxSb1-x alloys. M...

Citation Formats

G. Sürücü and A. Erkişi, “The First Principles Investigation of Structural, Electronic, Mechanical and Lattice Dynamical Properties of the B and N Doped M2AX Type MAX Phases Ti2AlB0.5C0.5 and Ti2AlN0.5C0.5 Compounds,” Journal of Boron, pp. 24–32, 2018, Accessed: 00, 2021. [Online]. Available: https://dergipark.org.tr/en/pub/boron/issue/36298/333855.