The crystalline mechanism of the PtAu alloy with grain boundary (GB) segregation during the rapid solidification process is investigated using molecular dynamics simulations. The cluster evolution and phase transformation processes during the GB segregation are analyzed by means of the energy temperature (-) curve, the pair distribution function (()) curves, common neighborhood analysis (CNA), cluster-type index method (CTIM) and three-dimensional visualizing analyses. It is found that the GB segregation phenomenon of the PtAu alloy comes from various solidification temperatures of Pt- and Au-centered clusters. Four critical temperatures (1153 K), (1073 K), (853 K) and (753 K) are discovered during the liquid-solid transition, corresponding to the supercooled liquid, Pt-centered atom nucleation, Pt-centered cluster growth, Au-centered atom nucleation and grain growth process, respectively, which is observably different to the solidification process of other alloys. The Pt atoms begin to gather together in the high-temperature liquid before the liquid-solid transition. It is also found that the CTIM proposed by us would provide an effective tool to investigate the GB segregation process.
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