Fe-Mo-Nb合金中溶质拖曳晶粒长大动力学的相场模拟

Phase Field Simulation of Grain Growth Kinetics with Solute Drag in Fe-Mo-Nb Alloy

  • 摘要: 轻水堆事故容错燃料(ATF)包壳铁铬铝铁素体合金中添加微量Mo、Nb元素能起到固溶强化和析出的作用,其中析出的Laves相分布在晶界、亚晶界,被认为能固定晶界阻碍晶粒长大,发挥提高合金热稳定性能的作用。另一种观点认为,Laves相的钉扎效应小于溶质拖曳效应(SDE),在提高合金热稳定性方面不占主导。为研究SDE对晶界迁移的影响,本文使用相场方法定量模拟晶粒生长过程中Mo、Nb溶质元素对晶界迁移的阻碍,在已有相场模型基础上引入多晶相场模型和溶质拖曳附加项,并推导出其具体表达式用于建模。模拟结果显示,与经典稳态假设SDE模型相比,相场方法观察到非稳态的溶质分离过程,此外,还获得溶质在不同迁移速率晶界处的分布以及对应速率的SDE耗散能,确定了Nb、Mo元素的SDE作用范围。研究结果表明,该模型适用于模拟多晶生长过程中的SDE,能为深入理解材料中Mo、Nb溶质拖曳过程,以及材料设计和性能预测提供有价值的信息。

     

    Abstract: The addition of trace Mo and Nb elements to the Fe-Cr-Al ferrite alloy of the accident tolerant fuel (ATF) cladding can play a role in solid solution strengthening and precipitation. The precipitated Laves phase distributes at the grain boundary and subgrain boundary, which can fix the grain boundary and hinder grain growth, improving the thermal stability of the alloy. According to another view, the pinning effect of the Laves phase is smaller than the solute drag effect (SDE) and does not contribute significantly. The phase field method was used to quantitatively simulate the hindrance of Mo and Nb solute elements to grain boundary migration in order to study SDE on grain boundary migration during grain growth. To model the effect of the solute elements on grain boundary migration, a polycrystalline phase field model and a solute drag additional term were introduced to the existing phase field model, and the specific expressions of these models were derived for simulation. The simulation results show that the phase field method can observe the unsteady solute separation process, in comparison to the classical steady-state SDE model. In addition, the distribution of solute at grain boundaries with different migration rates and the corresponding SDE dissipation energy at those rates are also obtained, and the action range of Nb and Mo element SDE is determined. The degree of solute segregation at the grain boundary is negatively related to the grain boundary migration rate. When the grain boundary migration rate is greater than 1×10-5 m/s, the segregation of Mo and Nb at the grain boundary tends to zero. The relationship between SDE dissipation energy and interface migration rate is parabolic, with a peak value of 69.7 J/mol at a rate of 1.124×10-6 m/s. When the interface migration rate is less than 1.124×10-6 m/s, the concentration distribution deviates from the equilibrium state and the dominant SDE dissipation energy increases. When the interface migration rate is greater than 1.124×10-6 m/s, the solute separates and the degree of segregation decreases, while the dominant SDE dissipation energy decreases. During the early stage of grain growth, the solute at the grain boundary is not in a saturated state and the interface migration rate is too high, resulting in no obvious SDE. At the same time, the high interface migration rate causes solute retention. The results of the study show that the model is suitable for simulating the SDE in the polycrystalline growth process, and can provide valuable information for a deeper understanding of the solute dragging process of Mo and Nb in materials and for material design and performance prediction.

     

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