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

Abstract

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.