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

ZY Qi and FZ Wang and YJ Wang and YP Wang, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 121, 108456 (2023).

DOI: 10.1016/j.jmgm.2023.108456

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.

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