Advances in Condensed Matter Physics / 2016 / Article / Tab 1

Research Article

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 pointsEnergy cutoff (eV) (Å) (Å) (Å)

InZr36 × 6 × 63504.480
6 × 6 × 63804.479
6 × 6 × 64004.479
8 × 8 × 84004.479
8 × 8 × 84204.479
8 × 8 × 84504.479
12 × 12 × 124504.480
12 × 12 × 125004.475
12 × 12 × 125504.474

InZr6 × 6 × 63504.473
6 × 6 × 63804.472
6 × 6 × 64004.471
7 × 7 × 74004.469
7 × 7 × 74204.470
7 × 7 × 74504.470
8 × 8 × 84004.471
8 × 8 × 84204.471
8 × 8 × 84504.471

In2Zr6 × 6 × 13504.442 27.890

α-In3Zr6 × 6 × 13504.371 19.514
6 × 6 × 14004.35819.349
6 × 6 × 14504.36419.318
6 × 6 × 23504.370 19.514
6 × 6 × 24004.359 19.339
6 × 6 × 24504.364 19.293

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