Microscopic phase-field simulation for precipitation process of Ni60Al20V20 medium entropy alloy

Yang Yi-Bo; Zhao Yu-Hong; Tian Xiao-Lin; Hou Hua

doi:10.7498/aps.69.20200154

Abstract

Medium entropy alloys have attracted much attention because of their excellent physical and chemical properties. Nano-scaled L1₂ structure ordered phase plays an important role in strengthening the mechanical properties of medium entropy alloys, and its local atomic arrangement plays a decisive role in yield strength of medium entropy alloys. In this paper, the microscopic mechanism of the precipitation process of Ni₆₀Al₂₀V₂₀ medium entropy alloy is studied by using the micro diffusion phase field dynamics model, in which the probability of atoms to occupy the lattice position is taken as a field variable to describe the configuration of atoms and the morphology of precipitates. In this model, the shape and concentration of precipitate phase, the position and appearance of new phase cannot be set in advance. Combined with the inversion algorithm, the precipitation mechanism of ordered phases of γ' (L1₂-Ni₃Al) and θ (DO₂₂-Ni₃V) is discussed by analyzing the evolution of atomic images, the change of order parameters and volume fraction. The result shows that two kinds of ordered phases are precipitated in the kinetical process of disordered phase ordering into Ni₆₀Al₂₀V₂₀ medium entropy alloys, which are of $ {\gamma }' $ phase with L1₂ structure and of $ \theta $ phase with DO₂₂ structure.The two ordered phases constitute a pseudo binary system. The L1₀ phase precipitates at the same time as DO₂₂, and the L1₀ phase gradually transforms into the L1₂-γ′ phase, while the traditional Ni₇₅Al_7.5V_17.5 alloy first precipitates L1₀ phase, and then the DO₂₂ phase precipitates at the boundary of anti-phase domain of L1₂ phase. In the transition from L1₀ to L1₂, α position of fcc lattice is occupied by Ni atom, and the β position is occupied by Al atom and V atom. The congruent ordering of atoms results in the formation of θ single-phase ordered domain of DO₂₂ structure, followed by spinodal decomposition; the non-classical nucleation of L1₀ structure gradually transforms into L1₂-γ′ phase and spinodal decomposition. The interaction potential between the first-nearest-neighbor atoms of Ni-Al increases linearly with temperature, and increases gradually with the increase of long range order parameters. The incubation period of Ni₆₀Al₂₀V₂₀ medium entropy alloy lengthens with temperature increasing. This study can be applied to the design of Ni-Al-V medium entropy alloy.

Keywords:

Authors and contacts

School of Materials Science and Engineering, North University of China, Taiyuan 030051, China

Corresponding author: Zhao Yu-Hong, zhaoyuhong@nuc.edu.cn

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References

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Cited By

图 1 1050 K时Ni₆₀Al₂₀V₂₀中熵合金沉淀过程中的原子演化形貌　(a) t = 1000; (b) t = 3000; (c) t = 9000; (d) t = 40000; (e) t = 80000; (f) t = 500000

Figure 1. Atomic evolution morphology of Ni₆₀Al₂₀V₂₀ middle entropy alloy during precipitation at 1050 K: (a) t = 1000; (b) t = 3000; (c) t = 9000; (d) t = 40000; (e) t = 80000; (f) t = 500000

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图 2 L1₀、L1₂ 和DO₂₂的三维和二维投影结构示意图　(a) L1₀; (b) L1₂; (c) DO₂₂

Figure 2. Structural sketches of L1₀, L1₂ and DO₂₂: (a) L1₀; (b) L1₂; (c) DO₂₂

DownLoad: Full-Size Img PowerPoint

图 3 1050 K下Ni₇₅Al_7.5V_17.5合金沉淀中原子演化形貌　(a) t = 6000; (b) t = 8000; (c) t = 16000

Figure 3. Atom evolution morphology in Ni₇₅Al_7.5V_17.5 alloy precipitated at 1050 K: (a) t = 6000; (b) t = 8000; (c) t = 16000

DownLoad: Full-Size Img PowerPoint

图 4 Ni₆₀Al₂₀V₂₀ 中熵合金$ \gamma ' $有序相序参数在不同时刻分布　(a)成分序参数; (b)长程序参数

Figure 4. Order parameter distribution of $ \gamma ' $ ordered phase in Ni₆₀Al₂₀V₂₀ middle entropy alloy at different time: (a) Composition order parameter; (b) long-range order parameter.

DownLoad: Full-Size Img PowerPoint

图 6 Ni₆₀Al₂₀V₂₀中熵合金有序相体积分数随时间的变化 (a) L1₂相体积分数; (b) DO₂₂相体积分数

Figure 6. Variation of volume fraction of ordered phases in Ni₆₀Al₂₀V₂₀ alloy with time: (a) L1₂ phase; (b) DO₂₂ phase.

DownLoad: Full-Size Img PowerPoint

图 7 有序结构中平均序参数随时间的变化　(a)整体变化; (b)局部变化

Figure 7. Average order parameter profiles in the ordered phase: (a) Overall change; (b) local change.

DownLoad: Full-Size Img PowerPoint

图 5 Ni₆₀Al₂₀V₂₀中熵合金中θ相内部成分序参数和长程序参数在不同时刻分布　(a)成分序参数; (b)长程序参数

Figure 5. Order parameter distribution in a $ \theta $ particle of Ni₆₀Al₂₀V₂₀ medium entropy alloy at different time: (a) Composition order parameter; (b) long range-order parameter.

DownLoad: Full-Size Img PowerPoint

图 8 Ni₆₀Al₂₀V₂₀中熵合金中不同原子位点占据演变　(a) α位; (b)β位

Figure 8. Evolutions of different atomic site occupation in Ni₆₀Al₂₀V₂₀ MEA: (a) α site; (b) β site.

DownLoad: Full-Size Img PowerPoint

图 9 Ni₆₀Al₂₀V₂₀中熵合金沉淀有序相平均长程序参数随时间变化　(a) $ \gamma ' $相; (b)$ \theta $相

Figure 9. Average long-range order parameter curves of $ \gamma ' $ and $ \theta $ phases in Ni₆₀Al₂₀V₂₀ medium entropy alloy: (a) $ {\gamma }' $ phase; (b) $ \theta $ phase.

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图 10 Ni₆₀Al₂₀V₂₀中熵合金原子间相互作用势随长程序参数变化

Figure 10. Variation of interatomic interaction potential in Ni₆₀Al₂₀V₂₀ medium entropy alloy with long-range ordered parameters.

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图 11 Ni₆₀Al₂₀V₂₀中熵合金原子间相互作用势随温度的变化

Figure 11. Temperature dependence of the interatomic interaction potential in Ni₆₀Al₂₀V₂₀ medium entropy alloy.

DownLoad: Full-Size Img PowerPoint

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[7]	Agustuaningum M P, Ondicho I, Jodi D E, Park N, Lee U 2019 Mater. Sci. Eng., A 759 633 Google Scholar
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[43]	Jodi A E, Park N 2019 Mater. Lett. 255 126528 Google Scholar

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Microscopic phase-field simulation for precipitation process of Ni₆₀Al₂₀V₂₀ medium entropy alloy