Table 2.

DFT calculations using two different exchange correlation potential approximations, PBE and LDA.

	x	ac	C11	C12	C44	G	B	E	ν	B/G
PBE	0	4.482	702	139	172	210	328	518	0.24	1.56
	0.25	4.474	658	141	157	192	314	478	0.25	1.64
	0.5	4.462	585	169	133	159	308	407	0.28	1.94
	0.75	4.443	513	222	110	123	318	327	0.33	2.59
	1	4.423	672	162	42	95	333	260	0.37	3.51
LDA	0	4.421	768	157	181	224	361	556	0.24	1.61
	0.25	4.409	769	144	167	215	353	536	0.25	1.64
	0.5	4.395	684	183	141	178	349	456	0.28	1.96
	0.75	4.375	589	254	125	141	366	374	0.33	2.61
	1	4.356	792	173	52	116	379	316	0.36	3.26

Table 2 shows lattice constant (a_c in Å), elastic constants of stiffness tensor (C₁₁, C₁₂, C₄₄), G, B, and Young’s moduli (all in GPa), Poisson’s ratio (ν) and Pugh’s ratio (B/G) in relation to the non-metallic alloying content, x, for fcc structured TaC_1−xN_x.