Study on size-dependence of tensile mechanical properties and plastic deformation mechanism in CoCrFeNiMn high entropy alloy
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摘要: 采用分子动力学模拟方法研究了不同横截面尺寸的CoCrFeNiMn高熵合金在拉伸载荷下的力学性能。模拟采用修正的嵌入原子势函数描述Co、Cr、Fe、Ni和Mn原子之间的相互作用。研究表明，CoCrFeNiMn高熵合金的拉伸性能和变形机制依赖于横截面的尺寸。峰值应力在横截面尺寸为7.00 nm时，出现了临界值，这与其中位错成核点的数目相关。随着横截面尺寸增加，塑性变形机制从非晶化主导转变为位错滑移和FCC结构向HCP结构的相变主导。该研究结果对于设计和制备高性能的高熵合金具有一定的科学价值和指导意义。Abstract: The mechanical properties of CoCrFeNiMn high entropy alloys (HEAs) with different cross section sizes were investigated by molecular dynamics simulation under tensile loading. Modified embedding atomic potential was employed to describe the interactions between Co, Cr, Fe, Ni and Mn atoms. The simulation results indicated that the tensile properties and deformation mechanism of CoCrFeNiMn HEAs depended on the cross section size. A critical value of peak stress occurred when the cross section size was 7.00 nm, which depended on the number of dislocation nucleation sites. With the increase of cross section size, the plastic deformation mechanism changed from the formation of amorphous structures to dislocation slip and transformation from FCC structure to HCP structure. The results of this study can provide a guidance for design and preparation of high entropy alloy with high performance.
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Key words:
- high entropy alloy /
- mechanical behavior /
- size effect /
- deformation mechanism
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图 1 CoCrFeNiMn高熵合金模型
（a）初始构型 ；（b）经公共近邻分析得到的原子结构
Figure 1. Schematic diagram of CoCrFeNiMn high-entropy alloy model
图 2 不同横截面尺寸高熵合金的应力-应变曲线
Figure 2. Stress-strain curves of CoCrFeNiMn high-entropy alloys with different cross-section sizes
图 3 高熵合金的峰值应力和平均流动应力随横截面尺寸大小的变化关系
Figure 3. Variation of peak stress and average flow stress of CoCrFeNiMn high-entropy alloys with different cross-section sizes
图 4 横截面尺寸为3.00 nm的高熵合金在不同拉伸应变下的原子结构快照
Figure 4. Atomic configuration evolutions of the CoCrFeNiMn high-entropy alloys with cross-section of 3.00 nm at different tensile strains
图 5 横截面尺寸为7.00 nm的高熵合金在不同拉伸应变下的结构快照
Figure 5. Atomic configuration evolutions of the CoCrFeNiMn high-entropy alloys with cross-section of 7.00 nm at different tensile strains
图 6 横截面尺寸为13.00 nm的高熵合金在不同拉伸应变下的原子结构快照
Figure 6. Atomic configuration evolutions of the CoCrFeNiMn high-entropy alloys with cross-section of 13.00 nm at different strains
图 7 不同横截面尺寸高熵合金在拉伸过程中的不同结构原子比例变化
Figure 7. Atomic fraction evolutions of different structures of the CoCrFeNiMn high-entropy alloys with different cross section size
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