Effects of secondary carbide addition on the mechanical properties of (Ti_1-xTM_x)C-based 20Ni cermets (TM = V, Mo, and W): a study combining ab initio calculation and experimental results

Figures & data

Figure 1. Crystal structure model of (Ti_1-xTM_x)C (TM=V, Mo, and W) solid solution.

Table 1. Calculated values for the lattice parameter ($a$ in $\text{Aring}$), volume ($V$ in ${\text{Aring}}^3$), density ($\rho$ in $g/m^3$), formation energy ($E_{form}$ in eV/atom), and cohesive energy ($E_{cohe}$ in eV/atom), melting point ($T_m$ in $K$) of the TiC and (Ti_1-xTM_x)C (TM = V, Mo, and W) and (x = 0.125, 0.1875, and 0.3125) solid solutions.

Composition	$a$	$V$	$\rho$	$E_{form}$	$E_{cohe}$	$T_m$	Ref.
TiC	4.33	81.41	4.91	−0.75	−7.51	2659.8	This work
	4.34	-	4.88	−0.89	-	-	Cal [25,26]
	4.32	80.13	-	−0.87	-	-	Exp [27]
(Ti0.875V0.125)C	4.29	78.95	4.99	−0.71	−7.46	2648.7	This work
(Ti0.8125V0.1875)C	4.24	76.19	5.06	−0.68	−7.43	2656.1	This work
(Ti0.6875V0.3125)C	4.19	73.85	5.17	−0.62	−7.38	2661.4	This work
(Ti0.875Mo0.125)C	4.33	81.24	5.37	−0.67	−7.48	2673.1	This work
(Ti0.8125Mo0.1875)C	4.34	81.73	5.62	−0.62	−7.45	2734.4	This work
(Ti0.6875Mo0.3125)C	4.35	82.52	6.11	−0.52	−7.41	2848.4	This work
(Ti0.875W0.125)C	4.33	81.33	6.26	−0.69	−7.62	2738.6	This work
(Ti0.8125W0.1875)C	4.35	82.08	6.94	−0.63	−7.67	2756.1	This work
(Ti0.6875W0.3125)C	4.36	83.09	8.31	−0.51	−7.74	2914.3	This work
	4.33						Exp [28]

Note: Cal: Calculation, Exp: Experimental.

Figure 2. The calculated (a) bulk modulus, (b) shear modulus, and (c) Young’s modulus, and (d) theoretical hardness of (Ti_1-xTM_x)C (x = 0.125, 0.1875, and 0.3125) solid solutions.

Figure 3. Electronic properties of (a) total density of states (TDOS) and partial density of state (PDOS) and (b) electron localization functions map of TiC, (Ti_0.8125V_0.3125)C, (Ti_0.8125Mo_0.3125)C, and (Ti_0.8125W_0.3125)C solid solutions.

Figure 4. (Ti_0.7V_0.3)C, (Ti_0.7Mo_0.3)C, and (Ti_0.7W_0.3)C solid solutions after the carbothermal reduction process: (a) XRD pattern and (b) C/N/O analysis.

Figure 5. SEM-BSE micrographs and mechanical properties of (Ti_0.7TM_0.3)C–20Ni cermets: (a) TiC, (b) (Ti_0.7V_0.3)C, (c) (Ti_0.7Mo_0.3)C, (d) (Ti_0.7W_0.3)C, (e) Vicker’s hardness, and (f) fracture toughness.

Note: Effects of secondary carbides addition on the mechanical properties of (Ti_1-xTM_x)C-based 20Ni cermets (TM = V, Mo, and W): A study combining ab initio calculation and experimental results

Rajabi A, Ghazali M, Daud A. Chemical composition, microstructure and sintering temperature modifications on mechanical properties of TiC-based cermet–A review. Mater Des. 2015;67:95–106. doi: 10.1016/j.matdes.2014.10.081

 Web of Science ®Google Scholar

Seo M, Kim J, Kang S. Effect of carbon content on the microstructure and properties of (Ti0.7W0.3) C-Ni cermet. Int J Refract Hard Met. 2011;29(4):424–428. doi: 10.1016/j.ijrmhm.2011.01.004

 Web of Science ®Google Scholar

Kerdsongpanya S, Alling B, Eklund P. Effect of point defects on the electronic density of states of ScN studied by first-principles calculations and implications for thermoelectric properties. Phys Rev B. 2012;86(19):195140–195146. doi: 10.1103/PhysRevB.86.195140

 Web of Science ®Google Scholar

Cankurtaran M, Onder M, Celik H, et al. Energy bands, carrier density and Fermi energy in bi in a uniform magnetic field. Phys Solid State. 1987;20(25):3875–3886. doi: 10.1088/0022-3719/20/25/015

 Google Scholar