Micro-diffusion phase-field study on heterogeneous interface structure and precipitation mechanism of Ni59Al22V19 medium entropy alloy
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摘要: 基于单晶格点原子占位几率描述相变过程的微扩散相场模型，从原子尺度上研究了Ni59Al22V19中熵合金的异相界面结构与相变过程中合金微观组织演化。结果表明：Ni59Al22V19中熵合金沉淀初期有L12和少量的DO22、L10有序相的析出，随着时效过程进行，形成L12与DO22相并存的状态；在时效过程中出现了4种异相界面结构；相变初期，以A类界面结构为主，随着有序相的生长与分解，A类界面结构数量减少而D类结构数量增多；沉淀过程中有序畴界为L12相生长提供Al原子，最终合金平衡体系形成；沉淀过程中γ′相的沉淀机制是等成分有序化和失稳分解机制，θ相的沉淀机制为失稳分解机制；除此之外，Ni59Al22V19中熵合金孕育期随温度升高而时效时间变久；Ni-Al第一近邻原子间相互作用势随长程序参数增加而升高且与温度成正比关系。
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关键词:
- Ni59Al22V19中熵合金 /
- 异相界面结构 /
- 微扩散相场法 /
- 有序相沉淀机制
Abstract: A micro-diffusion phase-field model based on the atom occupancy probability of single lattice point was presented to describe the phase transition process, the heterogeneous interface structure and composition evolution of Ni59Al22V19 medium entropy alloy during phase transformation at atomic scale. It is found that in the early stage of Ni59Al22V19 medium entropy alloy precipitation, L12 and a small amount of ordered phase of DO22 and L10 are precipitated. As the aging process goes on, the coexistence of L12 and DO22 is formed in the aging process and four kinds of heterogeneous interfacial structures are found. At the initial phase of phase transformation, interfacial structures of A play a dominant role. With the growth and decomposition of the ordered phase, the number of interfacial structures of A decreases while the number of interfacial structures of D increases; in the Ni59Al22V19 medium entropy alloy the ordered domain boundaries provide Al atoms for the growth of L12 during the precipitation process until the alloy reaches equilibrium. During the precipitation process, the precipitation mechanism of γ′ phase is compositional ordering and instable decomposition mechanism, and the precipitaion mechanism of phase θ is instable; the interaction potential between Ni-Al first neighbor atoms increases with the increase of the long program parameters and is proportional to the temperature, the incubation period of medium entropy alloy in Ni59Al22V19 becomes longer with the increase of temperature. -
图 1 Ni59Al22V19中熵合金在T=827 ℃时效时的原子形貌演化 （a） t=800；（b）t=4000；（c） t=5000；（d）t=40000；（e） t=150000；（f） t=300000
Figure 1. Atomic morphology evolutions of Ni59Al22V19 medium entropy alloy at T=827 ℃ （a） t=800；（b）t=4000；（c） t=5000；（d）t=40000； （e） t=150000；（f） t=300000
图 2 L12、L10和DO22晶格结构及其在[010]方向上的平面投影结构示意图 （a）L12；（b）L10；（c）DO22 （蓝色原子代表Ni原子， 绿色原子代表Al原子，红色原子代表V原子）
Figure 2. L12、L10 and DO22 crystal structural and plane projection structures in the direction of [010], respectively （a）L12；（b）L10；（c）DO22 （Ni atoms are blue，Al atoms are green and V atoms are red ）
图 3 t=300000时，L12到DO22相面的4种界面结构，分别为A、B、C、D界面
Figure 3. Four types of interface structures （A, B, C, and D）between L12 and DO22 when t=300000
图 4 A，B，C，D 4种异相间界面结构的原子排列示意图 （a）A界面；（b）B 界面；（c）C 界面；（d）D 界面
Figure 4. Schematic atomic arrangement of four types of interfaces between L12 and DO22 （a）A interface；（b）B interface；（c）C interface；（d）D interface
图 5 Ni59Al22V19中熵合金γ′有序相不同时刻内部成分序参数和长程序参数分布 （a）成分序参数； （b）长程序参数
Figure 5. Order parameter distribution of γ′ ordered phase in Ni59Al22V19 medium entropy alloy at different time （a） composition order parameter；（b）long-range order parameter
图 6 Ni59Al22V19中熵合金中θ有序相在不同时刻内部成分序参数和长程序参数分布 （a）成分序参数；（b）长程序参数
Figure 6. Order parameter distribution in θ particle of Ni59Al22V19 medium entropy alloy at different time （a）composition order parameter；（b）long range-order parameter
图 7 Ni59Al22V19中熵合金在T=827 ℃时有序相的体积分数随时间变化曲线 （a）L12相体积分数；（b）DO22相体积分数
Figure 7. Variation of volume fraction of ordered phases in Ni59Al22V19 medium entropy alloy with time at T=827 °C （a） L12 phase；（b） DO22 phase
图 8 γ′相的平均序参数在T=827 °C随随时间变化曲线 （a）整体变化；（b）局部变化
Figure 8. Average order parameter profiles of γ′ in the ordered phase varies with time at T=827 °C （a） overall change; （b） local change
图 9 Ni59Al22V19中熵合金在T=827 ℃时效下原子占位几率随时间的演变 （a） α位；（b） β位
Figure 9. Evolutions of atomic occupation probability with time in Ni59Al22V19 medium entropy alloy at T=827 °C （a） α site；（b） β site
图 10 Ni59Al22V19中熵合金中有序相的平均长程序参数随时间变化曲线 （a）
$ \mathrm{\gamma }' $ 相；（b）$ \mathrm{\theta } $ 相Figure 10. Average long-range order parameter curves of ordered phases in Ni59Al22V19 medium entropy alloy vary with time （a）
$ \mathrm{\gamma }' $ phase；（b）$ \mathrm{\theta } $ phase
图 11 Ni59Al22V19中熵合金不同温度下原子间相互作用势随长程序参数的变化曲线
Figure 11. Variation curves of interatomic interaction potential with long-range ordered parameters in Ni59Al22V19 medium entropy alloy at different temperatures
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