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

Gökhan SÜRÜCÜ, (Department of Electric and Energy, Ahi Evran University, Kirsehir, 40100, Turkey,)
Aytaç ERKİŞİ (Department of Physics Engineering, Hacettepe University, Beytepe, Ankara 06800, Turkey)
BOR DERGİSİ
1 0
Yıl: 2018 Cilt: 3 Sayı: 1 Sayfa Aralığı: 24 - 32 Metin Dili: İngilizce İndeks Tarihi: 18-02-2019

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

Öz:
Ti2AlB0.5C0.5 and Ti2AlN0.5C0.5 compounds which are called M2AX type MAX phasesreferred to as 211 and have hexagonal crystal structure with conform to P63/mmcspace group, have been examined by using Generalized Gradient Approximation(GGA) in the Density Functional Theory (DFT) as implemented in CASTEP softwarepackage. In this study, the electronic, elastic, and lattice dynamical propertiesof these compounds have been investigated within the ab initio study. Thesecompounds show metallic behavior since there is no band gap in the calculatedelectronic band structures. The estimated elastic constants of these compoundsindicate that they are mechanically stable and their bonding nature is ionic andalso, Ti2AlN0.5C0.5 compund has anisotropic character in mechanically whereasthe behavior of Ti2AlB0.5C0.5 compound is nearly isotropic. Moreover, both of ourcompounds are brittle materials. Also, these compounds are dynamically stablesince there are no soft modes in their plotted phonon dispersion curves.
Anahtar Kelime:

Konular: Maden İşletme ve Cevher Hazırlama Mühendislik, Jeoloji
Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
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APA SÜRÜCÜ G, ERKİŞİ 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. , 24 - 32.
Chicago SÜRÜCÜ Gökhan,ERKİŞİ AYTAÇ 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. (2018): 24 - 32.
MLA SÜRÜCÜ Gökhan,ERKİŞİ AYTAÇ 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. , 2018, ss.24 - 32.
AMA SÜRÜCÜ G,ERKİŞİ 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. . 2018; 24 - 32.
Vancouver SÜRÜCÜ G,ERKİŞİ 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. . 2018; 24 - 32.
IEEE SÜRÜCÜ G,ERKİŞİ 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." , ss.24 - 32, 2018.
ISNAD SÜRÜCÜ, Gökhan - ERKİŞİ, AYTAÇ. "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". (2018), 24-32.
APA SÜRÜCÜ G, ERKİŞİ 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. BOR DERGİSİ, 3(1), 24 - 32.
Chicago SÜRÜCÜ Gökhan,ERKİŞİ AYTAÇ 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. BOR DERGİSİ 3, no.1 (2018): 24 - 32.
MLA SÜRÜCÜ Gökhan,ERKİŞİ AYTAÇ 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. BOR DERGİSİ, vol.3, no.1, 2018, ss.24 - 32.
AMA SÜRÜCÜ G,ERKİŞİ 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. BOR DERGİSİ. 2018; 3(1): 24 - 32.
Vancouver SÜRÜCÜ G,ERKİŞİ 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. BOR DERGİSİ. 2018; 3(1): 24 - 32.
IEEE SÜRÜCÜ G,ERKİŞİ 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." BOR DERGİSİ, 3, ss.24 - 32, 2018.
ISNAD SÜRÜCÜ, Gökhan - ERKİŞİ, AYTAÇ. "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". BOR DERGİSİ 3/1 (2018), 24-32.
Sayfa Oluşturulma Tarihi
24-04-2024 13:33

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