Fig. 1. Pair distribution functions g(r) for rapidly solidified of Pd₈₂Si₁₈ from 1300 to 300 K (ΔT =100 K): (a) The g(r)_tot curve; (b) first peak zoom of g(r)_tot curve; (c) second peak zoom of g(r)_tot curve; (d) first peak zoom of g(r)_Pd-Si and g(r)_Pd-Pd curve.

Fig. 2. Average atomic potential energy of per atom in the simulated system as a function of temperature T during rapid solidification.

Fig. 3. Schematic diagram of BSAP and TTP with CTIM index of (10 2/1441 8/1551) and (9 3/1441 6/1551) (Red ball denote Si atom and gray balls denote Pd atoms).

Fig. 4. The temperature dependence of the number of typical basic clusters in Pd₈₂Si₁₈ alloys: (a) Canonical Kasper clusters; (b) distorted Kasper clusters.

Fig. 5. Basic cluster heredity schematic map of BSAP: (a) Perfect heredity; (b) core heredity

Fig. 6. The heredity fractions in amorphous alloy Pd₈₂Si₁₈ from 810 K to 300 K.

Fig. 7. Binding energies of several basic Si-centered clusters of amorphous alloy Pd₈₂Si₁₈ at 810 and 300 K depend on the distribution of clusters: (a) Binding energy distribution of basic Si-centered clusters at 800 K; (B) binding energy distribution of basic Si-centered clusters at 300 K; (c) distribution of average binding energy of basic Si-centered clusters at 800 and 300 K.

Fig. 8. Binding energies of several optimized basic Si-centered clusters depend on the distribution of clusters: (a) EAM calculations; (b) first-principle calculations.

Fig. 9. Pattern of local charge density distribution: (a) Local charge density of Si-centered Pd₁₀Si cluster; (b) local charge density of Si-centered Pd₉Si cluster(White and red fonts in the figure represents atoms on the tangent plane).

Fig. 10. The density of states (DOS) diagrams of optimized basic Si-centered clusters: (a) The DOS of Pd₉Si、Pd₁₀Si and Pd₁₁Si clusters; (b) zoom of the Fermi level in (a) diagram.