Crystallization insights revealed by simulation solidification study of Fe63Ni33Co4 alloy melt at subcritical cooling rate

Luo, Yuxi; Tian, Zean; Zheng, Quan; Lin, Hai–Qing; Dong, Kejun

doi:10.1016/j.jnoncrysol.2022.121557

Cited by 4 publications

(1 citation statement)

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“…Bingyi et al [15] also employed AIMD simulations to study the structure and electronic properties of liquid Pb-based alloys with varying Sb concentrations. It was shown that when the content of Sb is around 15 wt.%, there is a strong interaction between Pb and Sb atoms, which was confirmed by their vacuum distillation experiments at 1173 K. As a matter of fact, the AIMD simulation has become an effective technique to study the properties of liquid alloys, and has been widely employed to study the properties of various liquid alloys, such as Al-, Ni-, and Fe-based liquid alloys [16][17][18][19]. Therefore, in this work the AIMD was employed to study the structural, dynamical and electronic properties of liquid X-containing (X = As, Bi, Cu, Fe) Sb-based alloys.…”

Section: Introductionmentioning

confidence: 86%

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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