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Relation between superheated temperature and cooling rate for deep supercooled niobium melt

Sun, Hui, Jian, Zengyun, Jiang, Bingqing, Xu, Junfeng, Zhang, Tiantian
RSC advances 2019 v.9 no.10 pp. 5815-5824
cluster analysis, cold, energy, liquids, melting, melting point, microstructure, molecular dynamics, niobium, solidification, temperature
Research into the conditions for forming uniform melt-free crystal sites and the effect of the melt state on solidification behaviors is theoretically significant and has valuable applications. However, there are no quantitative data on these aspects due to rigorous experimental requirements. In this study, the variation of the melt structure at different superheating temperatures and the cooling rate during the deep solidification of cold niobium melt was investigated by a large-scale molecular dynamics simulation method. The solid/liquid coexistence method, the radial distribution function, an energy–temperature analysis, the average energy, an atomic cluster analysis, and a visualization analysis were adopted to analyze the variations in microstructure transitions. The temperature vs. undercooling plots of Nb melt at different superheating temperatures suggested that the metal melt structure should be classified into three regions (regions 1 and 2, each with different melt structures that vary with temperature, and region 3, whose melt structure does not change with temperature); the critical cooling rate of the crystal–amorphous transition was 1.0 × 10¹².⁵ K s⁻¹ and the solidification undercooling increased with increasing superheating temperature until maximal undercooling was obtained. Simultaneously, it was found that the maximal undercooling occurred at ∼0.432Tₘ (Tₘ is the melting point) and the maximal superheating occurred at ∼1.216Tₘ.