Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds

Yıl 2019, Sayı: 15, 351 - 359, 31.03.2019

Ayşenur Gencer İnanc Yılmaz Ulku Bayhan Gokhan Surucu

Öz

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.

Anahtar Kelimeler

MAX phases, borides, density functional theory, electronic properties

Kaynakça

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