Study on Si-like and topologically close-packed structures during rapid solidification of Au-Si alloys

Ran, Chen-yang; Zhou, Lun; Liang, Yongchao; Mo, Yibo; Chen, Qian; Tian, Zean; Gao, Tinghong

doi:10.1016/j.jnoncrysol.2021.120787

Cited by 5 publications

(5 citation statements)

References 30 publications

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“…This feature leads to the fact that it is difficult to form any ordered bulk Au–Si alloy during the rapid cooling process, which has been confirmed by molecular dynamics simulations in Au–Si BMGs. 37 However, the image of the Au–Si surface structure (see Fig. 4(c)) is almost filled with the red color, implying that distances are much larger between the low and high energy structures.…”

Section: Resultsmentioning

confidence: 98%

Five-fold symmetry in Au–Si metallic glass

Qiu

et al. 2022

Nanoscale

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Section: Resultsmentioning

confidence: 98%

Five-fold symmetry in Au–Si metallic glass

Qiu

et al. 2022

Nanoscale

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“…the fixed number of atoms, volume, and temperature) ensemble with Nosé-Hoover thermostat [29] was applied in the control of the temperature. The Newton's equations of motion were integrated using the Verlet algorithm [30] with a time step of 3 fs. The simple cubic supercell with a total number of 108 atoms (106 Sb and 2 solute atoms) was constructed with the periodic boundary condition.…”

Section: Computational Methodologymentioning

confidence: 99%

“…Figure 2 shows the partial PCFs of liquid X-containing (X = As, Bi, Cu, Fe) Sb-based alloys at 1290 K. To more adequately demonstrate and reflect the differences in the first peak among these systems, the values of the different systems are shifted away from each other by 2 units along the vertical The partial coordination number is often used to study the role of nearest neighbor atoms distribution in the system [30]. The pair distribution functions can also be used to calculate partial coordination numbers.…”

Section: Pair-correlation Function (Pcf) and Coordination Number Anal...mentioning

confidence: 99%

Ab initio molecular dynamics study of the local structures and migration behaviors of liquid Sb-based alloys

Li,

Feng

et al. 2023

J. Phys. D: Appl. Phys.

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High-purity Sb is widely applied in the semiconductor industry, infrared detection and non-volatile memory. An in-depth knowledge of the local structure and related properties in liquid Sb-based alloys proves to be highly advantageous in the purification of Sb. In this work, an ab initio molecular dynamics simulation was used to study the local structures, dynamical properties, electronic structures and migration behaviors of liquid X-containing (X = As, Bi, Cu, Fe) Sb-based alloys. Among these solute atoms, the distribution coefficient of As/Bi is much larger than that of Cu/Fe. The results showed that the local structures around As/Bi are looser than those around Cu/Fe. The local structure around As/Bi contains a higher fraction of low-index bond pairs than that around Cu/Fe, and its local topological order of triples is closer to pure Sb melt. The coordination polyhedrons using As/Bi as the centered atom have more relaxed short-range order clusters than those using Cu/Fe as the centered atom. Different local structures and chemical effects may lead to different migration behaviors of solute atoms in the Sb melt.

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“…This feature leads to the fact that it is difficult to form any ordered bulk Au-Si alloy during the rapid cooling process, which is confirmed by molecular dynamics simulations in Au-Si BMG. 36 However, the image of the Au-Si surface structure (see Fig.…”

Section: (D)mentioning

confidence: 99%

Five-fold Symmetry in Au-Si Metallic Glass

He¹,

Xu²,

Qiu³

et al. 2022

Preprint

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The first metallic glass of Au-Si alloy has been discovered for over half a century, but its atomic structure is still puzzling. Herein, Au 8 Si dodecahedrons with local five-fold symmetry are revealed as building blocks in Au-Si metallic glass, and the interconnection modes of Au 8 Si dodecahedrons determine the medium-range order. With dimensionality reduction, the surface ordering is attributed to the motif transformation of Au 8 Si dodecahedrons into planar Au 5 Si pyramids with five-fold symmetry, and thus the self-assembly of Au 5 Si pyramids leads to the formation of the ordered Au 2 Si monolayer with the lowest energy. Furthermore, the structural similarity analysis is performed to unveil the physical origin of structural characteristics in different dimensions. The amorphism of Au-Si is due to the smooth energy landscape around the global minimum, while the ordered surface structure occurs due to the steep energy landscape.

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Study on Si-like and topologically close-packed structures during rapid solidification of Au-Si alloys

Cited by 5 publications

References 30 publications

Five-fold symmetry in Au–Si metallic glass

Five-fold symmetry in Au–Si metallic glass

Ab initio molecular dynamics study of the local structures and migration behaviors of liquid Sb-based alloys

Five-fold Symmetry in Au-Si Metallic Glass

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