Open AccessStructural, Elastic and Electronic Properties of Nitride Ti2CdN Phase in Comparison with the Carbide Ti2CdC Phase from First-principles Study
Author(s) -
M. Roknuzzaman,
M. A. Hadi,
M. T. Nasir,
S. H. Naqib,
A. K. M. A. Islam
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1718/1/012019
Subject(s) - max phases , lattice constant , materials science , nitride , ionic bonding , electronic structure , mxenes , phase (matter) , crystallography , bulk modulus , carbide , lattice (music) , condensed matter physics , chemistry , nanotechnology , ion , composite material , physics , diffraction , organic chemistry , layer (electronics) , acoustics , optics
First-principles studies were conducted to investigate the structural, elastic and electronic properties of the Cd-containing synthesized MAX phase Ti 2 CdC in comparison with the predicted phase Ti 2 CdN. Our calculations show that the substitution of C by N in Ti 2 CdC mostly affects the lattice constant c ; the lattice constant a remains almost unchanged. All the elastic constants and moduli increase when C is replaced by N. In comparison with the Ti 2 CdN phase, Ti 2 CdC is more compressible along the c -axis. The elastic anisotropy in Ti 2 CdC is higher in comparison with Ti 2 CdN. Both the two nanolaminates are brittle in nature. The calculated electronic band structures and density of states imply that the chemical bonding in these two compounds is a combination of covalent, ionic and metallic nature. Electrically, Ti 2 CdC is more conducting than Ti 2 CdN.