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

Yıl 2018, , 24 - 32, 26.03.2018

Gokhan Surucu , Aytac Erkisi

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

Cited By: 7

Öz

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. 

Anahtar Kelimeler

MAX phases, ab initio calculations, elastic constant, electronic band structure, phonon, boron

Kaynakça

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