Author Affiliations
1College of Physics, Mechanical and Electrical Engineering, Jishou University, Jishou 416000, China2College of Science, Hunan Institute of Engineering, Xiangtan 411104, China3School of Materials Science and Engineering, Hunan University, Changsha 410083, Chinashow less
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.
810 K | 300 K | (9 3/1441 6/1551) | (9 1/1441 4/1551 4/1431) | (10 2/1441 8/1551) | (10 1/1441 5/1551 1/1541 3/1431) | (11 1/1441 6/1551 2/1541 2/1431) | (11 2/1441 8/1551 1/1661) | Sum/% | (9 3/1441 6/1551) | — | 6.93 | 10.39 | 9.52 | 2.16 | 9.96 | 38.96 | (9 1/1441 4/1551 4/1431) | 7.75 | — | 16.67 | 7.36 | 3.10 | 9.69 | 44.57 | (10 2/1441 8/1551) | 5.80 | 6.97 | — | 10.12 | 1.49 | 12.94 | 37.32 | (10 1/1441 5/1551 1/1541 3/1431) | 5.71 | 5.93 | 14.73 | — | 2.42 | 9.67 | 38.46 | (11 1/1441 6/1551 2/1541 2/1431) | 6.49 | 4.55 | 13.64 | 10.39 | — | 11.04 | 46.11 | (11 2/1441 8/1551 1/1661) | 4.77 | 4.56 | 17.01 | 10.58 | 3.11 | — | 40.03 | Sum(%) | 30.52 | 28.94 | 72.44 | 47.97 | 12.28 | 53.30 | — |
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Table 1. The evolution fractions of several basic Si-centered clusters in amorphous alloy Pd82Si18 from 810 to 300 K.
Pd82Si18合金从810 到300 K的几种基本Si原子为中心的团簇的演化分数