School of Mechanical and Electrical Engineering, Xi'an University of Architecture & Technology, Xi'an, 710055, People's Republic of China.
School of Mechanical and Electrical Engineering, Xi'an University of Architecture & Technology, Xi'an, 710055, People's Republic of China.
J Mol Graph Model. 2023 Jun;121:108456. doi: 10.1016/j.jmgm.2023.108456. Epub 2023 Mar 21.
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 T, 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.
为了理解压力对微观结构演化的影响，在凝固过程中对液态 Fe-S-Bi 合金在 0-20 GPa 的压力下进行了分子动力学模拟研究。分析了冷却系统的径向分布函数、平均原子能量和 H-A 键指数的变化。从不同的角度研究了液态 Fe-S-Bi 合金快速凝固成晶态和非晶态合金的过程。结果表明，玻璃化转变温度 T、MnS 原子团的大小和主要键型随压力的增加几乎呈线性增加。此外，随着压力的增加，Bi 的回复率先增加后减小，在 5 GPa 下达到 68.97%的峰值。在 20 GPa 下，锰硫化物化合物以纺锤形嵌入合金中，这是一种更好的团簇结构。
