Year 2018, Volume 3 , Issue 1, Pages 24 - 32 2018-03-26

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

Gokhan SURUCU [1] , Aytac ERKİSİ [2]


Ti2AlB0.5C0.5 and Ti2AlN0.5C0.5 compounds which are called M2AX type MAX phases referred to as 211 and have hexagonal crystal structure with conform to P63/mmc space group, have been examined by using Generalized Gradient Approximation (GGA) in the Density Functional Theory (DFT) as implemented in CASTEP software package. In this study, the electronic, elastic, and lattice dynamical properties of these compounds have been investigated within the ab initio study. 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, Ti2AlN0.5C0.5 compund has anisotropic character in mechanically whereas the behavior of Ti2AlB0.5C0.5 compound is nearly isotropic. 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. 
MAX phases, ab initio calculations, elastic constant, electronic band structure, phonon, boron
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Primary Language en
Subjects Engineering
Journal Section Research Article
Authors

Orcid: 0000-0002-3910-8575
Author: Gokhan SURUCU
Country: Turkey


Author: Aytac ERKİSİ
Institution: HACETTEPE ÜNİVERSİTESİ
Country: Turkey


Dates

Publication Date : March 26, 2018

Bibtex @research article { boron333855, journal = {Journal of Boron}, issn = {2149-9020}, eissn = {2667-8438}, address = {}, publisher = {TENMAK Bor Araştırma Enstitüsü}, year = {2018}, volume = {3}, pages = {24 - 32}, doi = {10.30728/boron.333855}, title = {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}, key = {cite}, author = {Surucu, Gokhan and Erkisi, Aytac} }
APA Surucu, G , Erkisi, A . (2018). 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 , 3 (1) , 24-32 . DOI: 10.30728/boron.333855
MLA Surucu, G , Erkisi, A . "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 3 (2018 ): 24-32 <https://dergipark.org.tr/en/pub/boron/issue/36298/333855>
Chicago Surucu, G , Erkisi, A . "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 3 (2018 ): 24-32
RIS TY - JOUR T1 - 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 AU - Gokhan Surucu , Aytac Erkisi Y1 - 2018 PY - 2018 N1 - doi: 10.30728/boron.333855 DO - 10.30728/boron.333855 T2 - Journal of Boron JF - Journal JO - JOR SP - 24 EP - 32 VL - 3 IS - 1 SN - 2149-9020-2667-8438 M3 - doi: 10.30728/boron.333855 UR - https://doi.org/10.30728/boron.333855 Y2 - 2018 ER -
EndNote %0 Bor Dergisi 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 %A Gokhan Surucu , Aytac Erkisi %T 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 %D 2018 %J Journal of Boron %P 2149-9020-2667-8438 %V 3 %N 1 %R doi: 10.30728/boron.333855 %U 10.30728/boron.333855
ISNAD Surucu, Gokhan , Erkisi, Aytac . "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 3 / 1 (March 2018): 24-32 . https://doi.org/10.30728/boron.333855
AMA Surucu G , Erkisi A . 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. 2018; 3(1): 24-32.
Vancouver Surucu G , Erkisi A . 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. 2018; 3(1): 24-32.
IEEE G. Surucu and A. Erkisi , "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, vol. 3, no. 1, pp. 24-32, Mar. 2018, doi:10.30728/boron.333855