Year 2019, Volume , Issue 15, Pages 351 - 359 2019-03-31

Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds
Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds

Ayşenur Gencer [1] , Inanc Yılmaz [2] , Ulku Bayhan [3] , Gokhan Surucu [4]


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, and Poison’s ratio have been calculated. Ionic character has been found for Cr2AB compounds. Also, Cr2AlB is a brittle material while Cr2SiB and Cr2PB are ductile materials. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of linear compressibility, Poisson ratio, Young’s and Shear moduli. Furthermore, electronic band structures and corresponding partial density of stated have been examined and it has been found that these compounds have metallic character. Moreover, the phonon dispersion curves as well as corresponding phonon partial density of states (PDOS) have been obtained. This study is the first investigation of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) and could lead to the future studies.

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, and Poison’s ratio have been calculated. Ionic character has been found for Cr2AB compounds. Also, Cr2AlB is a brittle material while Cr2SiB and Cr2PB are ductile materials. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of linear compressibility, Poisson ratio, Young’s and Shear moduli. Furthermore, electronic band structures and corresponding partial density of stated have been examined and it has been found that these compounds have metallic character. Moreover, the phonon dispersion curves as well as corresponding phonon partial density of states (PDOS) have been obtained. This study is the first investigation of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) and could lead to the future studies.

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Primary Language en
Subjects Engineering
Journal Section Makaleler
Authors

Orcid: 0000-0003-2574-3516
Author: Ayşenur Gencer (Primary Author)
Institution: Karamanoglu Mehmetbey University
Country: Turkey


Orcid: 0000-0001-8733-4385
Author: Inanc Yılmaz
Institution: Burdur Mehmet Akif Ersoy University
Country: Turkey


Orcid: 0000-0003-0615-2163
Author: Ulku Bayhan
Institution: Burdur Mehmet Akif Ersoy University
Country: Turkey


Orcid: 0000-0002-3910-8575
Author: Gokhan Surucu
Institution: AHI EVRAN UNIVERSITY
Country: Turkey


Dates

Publication Date : March 31, 2019

Bibtex @research article { ejosat510707, journal = {Avrupa Bilim ve Teknoloji Dergisi}, issn = {}, eissn = {2148-2683}, address = {}, publisher = {Osman SAĞDIÇ}, year = {2019}, volume = {}, pages = {351 - 359}, doi = {}, title = {Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds}, key = {cite}, author = {Gencer, Ayşenur and Yılmaz, Inanc and Bayhan, Ulku and Surucu, Gokhan} }
APA Gencer, A , Yılmaz, I , Bayhan, U , Surucu, G . (2019). Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds. Avrupa Bilim ve Teknoloji Dergisi , (15) , 351-359 . Retrieved from https://dergipark.org.tr/en/pub/ejosat/issue/43603/510707
MLA Gencer, A , Yılmaz, I , Bayhan, U , Surucu, G . "Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds". Avrupa Bilim ve Teknoloji Dergisi (2019 ): 351-359 <https://dergipark.org.tr/en/pub/ejosat/issue/43603/510707>
Chicago Gencer, A , Yılmaz, I , Bayhan, U , Surucu, G . "Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds". Avrupa Bilim ve Teknoloji Dergisi (2019 ): 351-359
RIS TY - JOUR T1 - Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds AU - Ayşenur Gencer , Inanc Yılmaz , Ulku Bayhan , Gokhan Surucu Y1 - 2019 PY - 2019 N1 - DO - T2 - Avrupa Bilim ve Teknoloji Dergisi JF - Journal JO - JOR SP - 351 EP - 359 VL - IS - 15 SN - -2148-2683 M3 - UR - Y2 - 2019 ER -
EndNote %0 Avrupa Bilim ve Teknoloji Dergisi Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds %A Ayşenur Gencer , Inanc Yılmaz , Ulku Bayhan , Gokhan Surucu %T Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds %D 2019 %J Avrupa Bilim ve Teknoloji Dergisi %P -2148-2683 %V %N 15 %R %U
ISNAD Gencer, Ayşenur , Yılmaz, Inanc , Bayhan, Ulku , Surucu, Gokhan . "Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds". Avrupa Bilim ve Teknoloji Dergisi / 15 (March 2019): 351-359 .
AMA Gencer A , Yılmaz I , Bayhan U , Surucu G . Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds. Avrupa Bilim ve Teknoloji Dergisi. 2019; (15): 351-359.
Vancouver Gencer A , Yılmaz I , Bayhan U , Surucu G . Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds. Avrupa Bilim ve Teknoloji Dergisi. 2019; (15): 359-351.