Ni60Al20V20中熵合金沉淀过程微扩散相场法模拟

杨一波; 赵宇宏; 田晓林; 侯华

doi:10.7498/aps.69.20200154

摘要

纳米级L1₂结构的γ′有序相形态、析出过程和原子排布等对镍基中熵合金强化具有重要作用. 本文采用微扩散相场动力学模型探究Ni₆₀Al₂₀V₂₀中熵合金沉淀过程微观机理, 以原子占据晶格位置的几率为场变量描述微结构变化, 结合反演算法, 通过分析γ′相和θ相原子图像演化, 序参数变化, 体积分数变化等, 探讨了γ′(Ni₃Al)和θ(DO₂₂)有序相的沉淀机制. 研究结果表明: Ni₆₀Al₂₀V₂₀中熵合金无序相有序化动力学过程中, L1₀相和DO₂₂相同时析出, L1₀相逐渐转变为L1₂-γ′相, 而传统Ni₇₅Al_7.5V_17.5合金沉淀序列是先析出L1₀相, L1₀转变为L1₂相后, DO₂₂相在L1₂相的反相畴界处析出. L1₀向L1₂转变时, 面心立方晶格α位被Ni原子占据, β位被Al原子和V共同占据. 原子等成分有序化形成DO₂₂结构θ单相有序畴, 随后失稳分解; L1₀结构非经典形核, 逐渐转化为L1₂-γ′相并失稳分解. Ni-Al第一近邻原子间相互作用势随温度线性升高, 随长程序参数增加逐渐增加; Ni₆₀Al₂₀V₂₀中熵合金孕育期随温度升高而时间变长. 本文研究适用于Ni-Al-V中熵合金设计.

关键词:

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:

作者及机构信息

中北大学材料科学与工程学院, 太原　030051

通信作者: 赵宇宏, zhaoyuhong@nuc.edu.cn

基金项目: 国家级-国家自然科学基金(51774254，51774253，51701187，51674226，51804279，51801189)

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

文章全文 : translate this paragraph

参考文献

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施引文献

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

Fig. 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

下载: 全尺寸图片幻灯片

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

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

下载: 全尺寸图片幻灯片

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

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

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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

Fig. 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.

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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

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

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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

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

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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

Fig. 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.

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

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

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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

Fig. 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

Fig. 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

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

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[2]	Yeh J W, Chen S K, Lin S J, Gan J Y, Chin T S, Shun T T, Tsau C H, Chang S Y 2004 Adv. Eng. Mater. 6 299 Google Scholar
[3]	Yeh J W, Chang S Y, Hong Y D, Chen S K, Lin S J 2007 Mater. Chem. Phys. 103 41 Google Scholar
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[5]	Zhao Y H, Wang S, Zhang B, Yuan Y, Guo Q W, Hou H 2019 J. Solid State Chem. 276 232 Google Scholar
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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
[8]	Jodi D E, Park J, Park N 2019 Mater. Charact. 157 109888 Google Scholar
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Ni₆₀Al₂₀V₂₀中熵合金沉淀过程微扩散相场法模拟