The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Table 1

The lattice constants (Å) of In-Zr compounds at different points and cutoff energy.

Phase	points	Energy cutoff (eV)	(Å)	(Å)	(Å)
InZr3	6 × 6 × 6	350	4.480
	6 × 6 × 6	380	4.479
	6 × 6 × 6	400	4.479
	8 × 8 × 8	400	4.479
	8 × 8 × 8	420	4.479
	8 × 8 × 8	450	4.479
	12 × 12 × 12	450	4.480
	12 × 12 × 12	500	4.475
	12 × 12 × 12	550	4.474
InZr	6 × 6 × 6	350	4.473
	6 × 6 × 6	380	4.472
	6 × 6 × 6	400	4.471
	7 × 7 × 7	400	4.469
	7 × 7 × 7	420	4.470
	7 × 7 × 7	450	4.470
	8 × 8 × 8	400	4.471
	8 × 8 × 8	420	4.471
	8 × 8 × 8	450	4.471
In2Zr	6 × 6 × 1	350	4.442		27.890
α-In3Zr	6 × 6 × 1	350	4.371		19.514
	6 × 6 × 1	400	4.358		19.349
	6 × 6 × 1	450	4.364		19.318
	6 × 6 × 2	350	4.370		19.514
	6 × 6 × 2	400	4.359		19.339
	6 × 6 × 2	450	4.364		19.293