Structural and Mechanical Properties of Ti1-XAlxN Studied by <i>Ab Initio</i>

Abstract

Ti1-xAlxN films have been shown to exhibit superior mechanical and thermal properties and are thus widely used for industrial applications. We have studied the structural and mechanical properties of fcc-TiN and fcc-Ti1-xAlxN solid solution (x=0.25 and x=0.5), using first principles calculations based on the density functional theory. These calculations provide the lattice parameter, total energy, cohesive energy, elastic constants, etc, of the TiN lattice and when Al atoms replace Ti atoms in the TiN lattice. With regard to the cohesive energy of TiN and fcc-Ti1-xAlxN, we can obtain that the fcc-Ti1-xAlxN is metastable. Via comparation and analysis, it’s shown that the lattice parameter, cohesive energy and elastic constants decrease with increasing the content of Al. However, ductile behavior is promoted by Al addition.

Mechanical Properties of Ti_1-x-yAl_xSi_yN Nanocomposite Studied by <i>Ab Initio</i>

“…Confirmed in previous studies obtained Ti 1-x Al x N by introducing Al atoms to TiN, using Al atoms replaced Ti atoms, as the x increased, the lattice parameter showed decreasing trend, which due to the atomic radius of Al atom is smaller than Ti atom, and the number of valence electrons of Al atom is less than Ti atom [12,13]. As the Si atomic radius smaller than Ti atom, we speculate if we add Si atoms to the Ti 1-x Al x N system, the lattice parameter will be further reduced.…”

“…The specific model for calculation was 4 × 4 × 4 structure, and the atomic number of the super cell was 64. A previous study [12] calculated the Ti 1-x Al x N (with x = 0.25 and x = 0.5) which models are shown in Figure 1 and 2. In this study a series of the Ti1-xAlxN models with x = 0.25 were calculated, through comparison the model was selected after adding Si atoms as shown in figure 3.…”

First-Principles Study on Elastic Properties and Electronic Structure of Ti_1-xAl_xN

“…The TiN and TiAlN lattice parameters and the cohesive energy of the calculated results are shown in Table 1. 4.261 4.258 [10] 4.258 4.231 4.20 [9] 4.218 4.23 [11] Ecoh(eV/atom) 7.1 6.956 [10] 6.9 6.7 8.23 [9] 6.5…”

“…L. Marques [9] reported the elastic properties of the Ti 1-x Al x N (x = 0.25 and 0.35) that studied by the First-Principles. Our team [10] calculated the elastic properties of Ti 1-x Al x N (x = 0.25 and 0.5) by the VASP. In this paper we calculated the lattice constants, elastic constants, electronic constants of Ti 1-x Al x N (x = 0.125, 0.25 and 0.325).…”

“…Materials Design, Processing and Applications 618.5 608 [10] 559.3 538.8 503 [9] 529 [10] 503 474 [11] C 12 138.1 118 [10] 139.2 150.2 154 [9] 135 [10] 150.7 126 [11] C 44 158.3 150 [10] 162.7 181.5 183 [9] 174 [10] 192.6 174 [11] B 298.3 281 [10] 279.3 279.7 270 [9] 266 [10] 268.1 242 [11] G 187.1 245 [10] 180.2 186.5 180 [9] 197 [10] 185.8 174 [11] E 464.3 569 [10] 445 457.8 441 [9] 473 [10] 452.9 421 [11] υ 0.241 0.234 0.227 0.219 G/B 0.628 0.8719 [10] 0.645 0.667 0.741 [10] 0.693…”