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Dissolution kinetics of irregular second phase in as-cast Cu-Ti alloys via a multi-particle dissolution model
Computational Materials Science ( IF 3.1 ) Pub Date : 2021-09-09 , DOI: 10.1016/j.commatsci.2021.110842
Xingyu Xiao 1, 2 , Renhai Shi 1, 2, 3 , Qiang Du 4 , Jianxin Xie 1, 2, 3
Affiliation  

The morphology of the second phases formed during the solidification is irregular in many alloy systems, making precise simulation of their dissolved evolution difficult. In this work, a multi-particle spherical log-normal distribution was used to simulate the dissolution of such irregular second phase and took the as-cast Cu-Ti alloy as a case study. The dissolution of the as-cast Cu4Ti phase was simulated via a multi-particle dissolution model integrating the CALPHAD-based diffusion theory (CALPHAD: CALculation of PHAse Diagrams) and high-throughput calculations. The 5041 sub-models (spherical log-normal distributions) replacing the size distribution of the as-cast Cu4Ti phase were initially generated based on the mass balance. Then, 2.5×106 data points in 491 sub-models selected from 5041 sub-models were calculated to fit the experimental DSC curves based on the energy conservation, and the best-fitted sub-model could be determined finally. Based on this sub-model, the volumetric and energetic evolution of the as-cast Cu4Ti phase during various dissolution processes could be predicted, and the simulated results were confirmed to be in agreement with the present experimental results. Also, a counterintuitive self-coarsening phenomenon of the Cu4Ti phase has been observed during heating, which has been approved in the experimental work.



中文翻译:

基于多粒子溶解模型的铸态铜钛合金中不规则第二相的溶解动力学

在许多合金体系中,凝固过程中形成的第二相的形态是不规则的,这使得对其溶解演化的精确模拟变得困难。在这项工作中,使用多粒子球形对数正态分布来模拟这种不规则第二相的溶解,并以铸态 Cu-Ti 合金为例进行研究。铸态 Cu 4 Ti 相的溶解是通过多颗粒溶解模型模拟的,该模型结合了基于 CALPHAD 的扩散理论(CALPHAD:PHAse 图的计算)和高通量计算。取代铸态 Cu 4 Ti 相尺寸分布的 5041 个子模型(球形对数正态分布)最初是基于质量平衡生成的。然后,2.5×106从5041个子模型中选取491个子模型中的数据点进行计算,拟合基于能量守恒的实验DSC曲线,最终确定最佳拟合子模型。基于这个子模型,可以预测不同溶解过程中铸态 Cu 4 Ti 相的体积和能量演化,并且模拟结果被证实与目前的实验结果一致。此外,在加热过程中观察到Cu 4 Ti 相的反直觉自粗化现象,这已在实验工作中得到认可。

更新日期:2021-09-10
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