Effects of pressure on microstructure evolution of liquid Fe-S-Bi alloy during rapid solidification: A molecular dynamics study

被引：2

作者：

Qi, Zhanyu ^{[1
]}

Wang, Fazhan ^{[1
]}

Wang, Yuanjun ^{[1
]}

Wang, Yipan ^{[1
]}

机构：

[1] Xian Univ Architecture & Technol, Sch Mech & Elect Engn, Xian 710055, Peoples R China

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2023年 / 121卷

关键词：

Liquid Fe-S-Bi alloy; Pressure effect; Solidification; Molecular dynamics simulation; MECHANICAL-PROPERTIES; SIMULATIONS; CLUSTERS; TRANSITION;

D O I：

10.1016/j.jmgm.2023.108456

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

To understand the effects of pressure on microstructural evolution, a molecular dynamics simulation study has been performed under pressures of 0-20 GPa for liquid Fe-S-Bi alloy during the solidification process. The variations in the radial distribution function, average atomic energy, and H-A bond index of the cooling system are analyzed. The rapid solidification process of liquid Fe-S-Bi alloy into crystalline and amorphous alloys is investigated from different perspective. The results show that the glass transition temperature Tg, the sizes of the MnS atomic groups, and major bond-types increase almost linearly with increasing pressure. In addition, the recovery rate of Bi increased first and then decreased with increasing pressure, reaching a peak of 68.97% under 5 GPa. The manganese sulfide compound is embedded in the alloy with a spindle-shape under 20 GPa, which is a better clusters structure.

引用

页数：8

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