Fig. 1. Structural data of as-constructed models with different cooling rates, including: (a) The normalized structural factor S(Q); (b) the total pair distribution function, G(r).
Fig. 2. Compressive stress-strain curves of Zr48Cu45Al7 amorphous alloy models prepared using different cooling rates at the strain rate of 1 × 108 /s.
Fig. 3. Distributions of atomic local shear strains of Zr48Cu45Al7 amorphous alloy models at macrostrain of 20% during the compressive deformation, including those prepared with different cooling rates: (a) 1010 K/s; (b) 1011 K/s; (c) 1012 K/s; (d) 1013 K/s.
Fig. 4. Distributions of major Voronoi clusters in (a) The as-constructed models of Zr48Cu45Al7 amorphous alloy with different cooling rate (Note only Voronoi clusters possessing a weight larger than 4% are selected), and (b) a liquid model of Zr48Cu45Al7 with a temperature of 2000 K (Note only Voronoi clusters with highest fractions and relatively higher five-fold symmetry are selected).
Fig. 5. 3 D distributions of LFV atoms in (a) a liquid model at 2000 K, and those as-constructed models prepared by using with cooling rates of (b) 1010 K/s, (c) 1011 K/s, (d) 1012 K/s, and (e) 1013 K/s.
| 1010 K/s
| 1011 K/s
| 1012 K/s
| 1013 K/s
| 2000 K | η/%
| 70.547 | 70.473 | 70.399 | 70.320 | 63.983 |
|
Table 1. The atomic packing efficiencies, η, in the as-constructed models prepared by using different cooling rates and a liquid model with a temperature of 2000 K.
| 1010 K/s
| 1011 K/s
| 1012 K/s
| 1013 K/s
| 2000 K | 总自由体积/Å | 11117.05 | 11430.34 | 11758.24 | 12052.57 | 42825.75 | 自由体积占比/% | 3.440 | 3.532 | 3.628 | 3.715 | 12.059 |
|
Table 2. The total free volume and fraction of free volume in the as-constructed models prepared by using different cooling rates and a liquid model with a temperature of 2000 K.
| 1010 K/s
| 1011 K/s
| 1012 K/s
| 1013 K/s
| LFV原子数/个 | 317 | 404 | 437 | 485 |
|
Table 3. The number of LFV atoms in the as-constructed models prepared by using different cooling rates.