<strong>FeMnCoCrNi</strong>高熵合金双晶微柱变形机制的分子动力学模拟

doi:10.11900/0412.1961.2021.00517

金属学报

2023, Vol. 59

Issue (8): 1051-1064 DOI: 10.11900/0412.1961.2021.00517

研究论文

本期目录 | 过刊浏览

FeMnCoCrNi高熵合金双晶微柱变形机制的分子动力学模拟

张海峰¹, 闫海乐¹, 方烽², 贾楠¹(

)

¹东北大学材料科学与工程学院材料各向异性与织构教育部重点实验室沈阳 110819
²东北大学轧制技术及连轧自动化国家重点实验室沈阳 110819

Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars

ZHANG Haifeng¹, YAN Haile¹, FANG Feng², JIA Nan¹(

)

¹Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Materials Science and Engineering, Northeastern University, Shenyang 110819, China
²State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, China

引用本文:

张海峰, 闫海乐, 方烽, 贾楠. FeMnCoCrNi高熵合金双晶微柱变形机制的分子动力学模拟[J]. 金属学报, 2023, 59(8): 1051-1064.
Haifeng ZHANG, Haile YAN, Feng FANG, Nan JIA. Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars[J]. Acta Metall Sin, 2023, 59(8): 1051-1064.

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摘要:

为了揭示高熵合金中晶界对塑性变形机制的影响，利用分子动力学模拟方法研究了具有不同初始取向组合的等主元FeMnCoCrNi高熵合金双晶在单轴拉伸变形中的力学性能与变形系统演化，并揭示了晶界与拉伸方向的位向关系对高熵合金力学行为的影响。结果表明，对研究的所有双晶模型而言，位错优先在晶界处形核并向两侧的晶粒内滑移。在变形过程中，晶界发生了不同程度的宽化和弯曲。当晶界与拉伸方向垂直时，颈缩易于在晶界处发生，这导致双晶的流变应力随外加载荷增大而降低。而当晶界平行于拉伸方向时，在整个塑性变形过程中模型保持1 GPa以上的流变应力。相对于其他双晶而言，[111]与[110]取向组合的双晶流变应力波动幅度最大，同时呈现出最强的加工硬化能力。其中应力的下降归因于大量的位错发生了滑移，而高的硬化能力则是由较多的ε-马氏体、层错以及孪晶形成所致。此外，还对比了FeMnCoCrNi、FeCuCoCrNi和纯Cu 3种材料的变形行为。与Cu相比，FeMnCoCrNi和FeCuCoCrNi高熵合金中的晶格畸变使晶界更加粗糙，这使得外加载荷作用下位错易于形核，且层错能较低的FeMnCoCrNi中形成的ε-马氏体最多。

关键词 ：高熵合金, 双晶, 晶界, 塑性变形机制, 原子模拟

Abstract：

High-entropy alloys (HEAs) have attracted considerable research attention in the material field because of their outstanding mechanical properties. For metallic materials, grain boundary plays a crucial role in the mechanical behavior and plastic deformation mechanisms. To show the effect of grain boundary on deformation mechanisms in HEAs, the mechanical behavior and evolution of deformation systems in the equiatomic FeMnCoCrNi HEA bicrystals with various orientation combinations during uniaxial tension are investigated using molecular dynamic simulations, and the effect of the orientation relationship between the grain boundary and tensile direction on mechanical behavior is demonstrated. The findings reveal that for all models studied, dislocations nucleate preferentially at the grain boundary and slip into the grains on both sides. Grain boundaries are widened and curved during deformation. Necking tends to occur at the grain boundary when the grain boundary is perpendicular to the tensile direction, which decreases flow stress with increasing loading. For the model with a grain boundary parallel to the deformation direction, the model's flow stress remains at a level above 1 GPa during the whole plastic deformation. The bicrystal with a combination of [111] and [110] orientations shows the most significant fluctuation of flow stress and the highest work hardening ability compared with other models. The decrease in stress with deformation is due to the slip of numerous dislocations, while the high strain hardening ability is caused by the formation of ε-martensite, stacking faults, and twins. Furthermore, the deformation behavior of FeMnCoCrNi, FeCuCoCrNi HEAs, and pure Cu are compared. Compared with Cu, the larger lattice distortion in FeMnCoCrNi and FeCuCoCrNi HEAs makes the grain boundaries coarser, which makes dislocations easy to nucleate under loading, and the formation of ε-martensite is the most outstanding in FeMnCoCrNi HEA with a lower stacking fault energy. The results of this study can guide the design of microstructures and orientations in high-performance HEAs with micron- and nanoscaled grains.

Key words： high-entropy alloy bicrystal grain boundary plastic deformation mechanism atomic simulation

收稿日期: 2021-11-29

ZTFLH:

TG113.25

基金资助:国家自然科学基金项目(51922026);中央高校基本科研业务费项目(N2002005);中央高校基本科研业务费项目(N2007011);高等学校创新引智计划项目(B20029)

通讯作者: 贾楠，jian@atm.neu.edu.cn，主要从事金属材料微观力学行为研究

Corresponding author: JIA Nan, professor, Tel:(024)83691570, E-mail: jian@atm.neu.edu.cn

作者简介: 张海峰，男，1994年生，博士生

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https://www.ams.org.cn/CN/10.11900/0412.1961.2021.00517 或 https://www.ams.org.cn/CN/Y2023/V59/I8/1051

图1 单轴拉伸载荷下的双晶微柱模型示意图

图2 [110]取向下不同晶粒尺寸FeMnCoCrNi单晶的应力-应变曲线和相应不同形变系统的体积分数随应变的演化

图3 晶界与拉伸方向垂直时不同取向组合双晶的应力-应变曲线

表1 晶界与拉伸方向垂直时单晶与双晶在弹塑性转变点处的应力

图4 晶界与拉伸方向垂直时不同取向组合的FeMnCoCrNi双晶在弹塑性转变点处的原子结构和位错线分布

图5 应变为20%时[111] + [110]双晶模型的原子结构

图6 晶界与拉伸方向垂直时不同取向组合的FeMnCoCrNi双晶在45%工程应变时的原子结构和位错线分布

图7 当晶界与拉伸方向平行时不同取向组合双晶的应力-应变曲线

表2 当晶界与拉伸方向平行时单晶与双晶在弹塑性转变点处的应力

图8 晶界与拉伸方向平行时不同取向组合的FeMnCoCrNi双晶在弹塑性转变点处的原子结构和位错线分布

图9 晶界与拉伸方向平行时不同取向组合的FeMnCoCrNi双晶在100%工程应变时的原子结构和位错线分布

图10 FeMnCoCrNi、FeCuCoCrNi和Cu双晶晶界处的原子结构和原子势能分布

图11 晶界与拉伸方向垂直时FeMnCoCrNi、FeCuCoCrNi和Cu双晶的应力-应变曲线及原子结构

图12 晶界与拉伸方向平行时FeMnCoCrNi、FeCuCoCrNi和Cu双晶的应力-应变曲线及原子结构

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