Ab Initio Investigation of Nitride in Comparison with Carbide Phase of Superconducting 𝐓𝐢_𝟐InX (X = C, N)

Table 2

Calculated elastic constants (𝐶_ij, in GPa), bulk moduli (𝐵, in GPa), shear moduli (𝐺, in GPa), Young’s moduli (𝑌, in GPa), Poisson’s ratio (𝜈), 𝐴 and 𝑘_𝑐/𝑘_𝑎 for superconducting Ti₂InC and Ti₂InN.

Phase	𝐶11	𝐶12	𝐶13	𝐶33	𝐶44	𝐵	𝐺	𝑌	𝜈	𝐴	𝑘𝑐/𝑘𝑎	Reference
Ti2InC	284.2	58.7	52.3	246.1	90.0	126.4	100.4	240	0.184	0.798	1.230	Present
	273.4	62.9	50.3	232.3	87.2	120	96	228	0.184	0.829	1.293	[15]
	282.6	70.2	54.9	232.9	57.6	124.7	81.7	201.1	0.232	0.542	1.365	[20]
	281.0	57.7	44.5	226.6	85.8		98.6			0.768	1.371	[22]
	287.0	65	53	244	85	128	99			0.766	1.288	[23]
Ti2InN	213.7	36.8	105.6	231.7	98	125.5	81	200	0.234	1.11	0.312	Present
	102.9	60.9	62.7	106.1	46.1	41.8^a	32.9	86.3	0.31	2.19	0.884	[22]

^aCalculated based on data from [22].