A study on dynamic mechanical properties of Al0.3CoCrFeNi high-entropy alloy considering crystal orientation
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摘要: 鉴于高熵合金材料（high-entropy alloy, HEA）在高应变率动态响应下呈现不同的破坏模式及力学性能，其潜在机理从宏观角度已不能够完全解释，需从微观角度研究其动态响应过程中的原子结构变化、位错分布变化、演变机理及变形机制，为优化HEA防护材料的加工工艺、制备方法等提供参考。利用分子动力学模拟的方法，设计了[100]、[110]和[111]等3种取向结构的Al0.3CoCrFeNi高熵合金在不同应变率下的压缩、拉伸及冲击试验，分析了动态响应过程中原子结构变化、位错分布变化、演变机理及变形机制。压缩试验中：[110]取向结构的Al0.3CoCrFeNi高熵合金的屈服强度最高，[111]的次之，[100]的最低；[100]取向结构的Al0.3CoCrFeNi高熵合金主要的变形机制为孪晶变形，[110]的为滑移变形，[111]的为位错变形。拉伸试验中：[111]取向结构的Al0.3CoCrFeNi高熵合金的屈服强度最高，[100]的次之，[110]的最低；[100]取向结构Al0.3CoCrFeNi高熵合金拉伸过程中孪晶结构较多，[110]取向结构的Al0.3CoCrFeNi高熵合金产生较规则的密排六方结构滑移面，[111]取向结构的Al0.3CoCrFeNi高熵合金不会产生任何滑移面。随着应变率的升高，3种取向结构的Al0.3CoCrFeNi高熵合金压缩和拉伸屈服强度均大幅度提高，对应伸长量增大。较低应变率（1×109 s−1）下的塑性变形机制主要为滑移变形，但滑移系较少；中应变率（1×1010 s−1）下的塑性变形机制是以滑移为主的变形机制，但滑移系较多；高应变率（1×1011 s−1）下的塑性变形机制是由原子排列无序化的非晶原子诱导的变形。[110]取向结构的Al0.3CoCrFeNi高熵合金的抗冲击性能最好，与其具有最高的屈服强度，并且在屈服结束阶段也能保持最高的应力有关。Abstract: High-entropy alloy (HEA) materials exhibit different failure modes and mechanical properties under high strain rate dynamic response. Because its potential mechanism cannot be fully explained from a macro perspective, it is necessary to study the atomic structure change, dislocation distribution change, evolution mechanism and deformation mechanism in the dynamic response process from a microscopic perspective. This study provides a reference for optimizing the processing technology and preparation method of HEA protective materials. The molecular dynamics simulation is adopted to design the compression, tensile at different strain rates and impact tests of [110], [111] and [100] three oriented Al0.3CoCrFeNi HEA. The atomic structure changes, dislocation distribution change, evolution mechanism and deformation mechanism in the dynamic response process are then analyzed. In the compression test: the yield strength of Al0.3CoCrFeNi high-entropy alloy with [110] orientation structure is the highest, followed by [111] and [100]. The main deformation mechanism of the [100] orientation structure is twin deformation, [110] orientation structure is slip deformation, and [111] orientation structure is dislocation deformation. In the tensile test: the yield strength of Al0.3CoCrFeNi high-entropy alloy with [111] orientation structure is the highest, followed by [100] and [110]. [100] orientation structure presents more twin structure during the tensile process; [110] exhibits more regular hexagonal close-packed structure slip surface; while [111] does not produce any slip surface. With the increase of strain rate, the compressive and tensile yield strength increased greatly, and the corresponding elongation increased, too. The plastic deformation mechanism at low strain rate (1×109 s−1) is mainly slip deformation, but the number of slip systems is small. The plastic deformation mechanism at medium strain rate (1×1010 s−1) is mainly slip deformation mechanism, but many slip systems appear. The plastic deformation mechanism at high strain rate (1×1011 s−1) is induced by amorphous atoms with disordered atomic arrangement. The Al0.3CoCrFeNi high-entropy alloy with [110] orientation structure has the best impact resistance, which is attributed to its highest yield strength and the highest stress at the end of the yield stage.
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图 2 刚性球冲击Al0.3CoCrFeNi纳米靶板模型
Figure 2. A model for a rigid ball impacting an Al0.3CoCrFeNi nano-target
图 3 不同取向结构Al0.3CoCrFeNi高熵合金压缩及拉伸应力-应变曲线
Figure 3. Compressive and tensile stress-strain curves of Al0.3CoCrFeNi high-entropy alloys with different orientation structures
图 4 不同应变率下的Al0.3CoCrFeNi高熵合金压缩及拉伸应力-应变曲线
Figure 4. Compressive and tensile stress-strain curves of Al0.3CoCrFeNi high-entropy alloys at different strain rates
图 5 [100]取向结构Al0.3CoCrFeNi高熵合金的压缩模拟应力-应变曲线
Figure 5. Compression simulation stress-strain curve of Al0.3CoCrFeNi high-entropy alloy with [100] orientation structure
图 6 [100]取向结构Al0.3CoCrFeNi高熵合金的压缩模拟晶体结构演变
Figure 6. Simulated crystal structure evolution of Al0.3CoCrFeNi high-entropy alloy with [100] orientation structure during compression
图 7 [100]取向结构Al0.3CoCrFeNi高熵合金的压缩模拟位错分布
Figure 7. Simulated dislocation distribution of Al0.3CoCrFeNi high-entropy alloy with [100] orientation structure during compression
图 8 孪晶和位错现象的放大图
Figure 8. Amplification diagrams of twinning and dislocation phenomenon
图 10 [110]取向结构Al0.3CoCrFeNi高熵合金的压缩应力-应变曲线模拟结果
Figure 10. Simulated stress-strain curve of [110]-oriented Al0.3CoCrFeNi high-entropy alloy under compression
图 12 [110]取向结构Al0.3CoCrFeNi高熵合金的压缩位错分布的模拟结果
Figure 12. Simulated dislocation distributions of [110]-oriented Al0.3CoCrFeNi high-entropy alloy under compression
图 13 [111]取向结构Al0.3CoCrFeNi高熵合金的压缩应力-应变曲线模拟结果
Figure 13. Simulated stress-strain curve of [111]-oriented Al0.3CoCrFeNi high-entropy alloy under compression
图 14 [111]取向结构Al0.3CoCrFeNi高熵合金的压缩晶体结构演变的模拟结果
Figure 14. Simulated crystal structure evolutions of [111]-oriented Al0.3CoCrFeNi high-entropy alloy under compression
图 15 [111]取向结构Al0.3CoCrFeNi高熵合金的压缩位错分布模拟结果
Figure 15. Simulated dislocation distributions of [111]-oriented Al0.3CoCrFeNi high-entropy alloy under compression
图 16 [100]取向结构Al0.3CoCrFeNi高熵合金压缩过程中原子晶体结构及位错分布模拟结果融合对比
Figure 16. Comparison of simulated atomic crystal structures and dislocation distribution fusion contrast of [100]-oriented Al0.3CoCrFeNi high-entropy alloy under compression
图 17 [110]取向结构Al0.3CoCrFeNi高熵合金压缩过程中原子晶体结构及位错分布模拟结果融合对比
Figure 17. Comparison of simulated atomic crystal structures and dislocation distribution fusion contrast of [110]-oriented Al0.3CoCrFeNi high-entropy alloy under compression
图 18 [111]取向结构Al0.3CoCrFeNi高熵合金的压缩模拟原子晶体结构及位错分布融合对比
Figure 18. Comparison of simulated atomic crystal structures and dislocation distribution fusion contrast of [111]-oriented Al0.3CoCrFeNi high-entropy alloy under compression
图 19 [100]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟应力-应变曲线
Figure 19. Simulated stress-strain diagram of [100]-oriented Al0.3CoCrFeNi high-entropy alloy under tension
图 20 [100]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟晶体结构演变
Figure 20. Simulated crystal structure evolution diagram of [100]-oriented Al0.3CoCrFeNi high-entropy alloy under tension
图 21 [110]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟应力-应变曲线
Figure 21. Simulated stress-strain curve of [110]-oriented Al0.3CoCrFeNi high-entropy alloy under tension
图 22 [110]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟晶体结构演变
Figure 22. Simulated crystal structure evolution of [110]-oriented Al0.3CoCrFeNi high-entropy alloy under tension
图 23 [111]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟应力-应变曲线
Figure 23. Tension simulation stress-strain diagram of [111]-oriented Al0.3CoCrFeNi high-entropy alloy
图 24 [111]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟晶体结构演变
Figure 24. Simulated crystal structure evolution of [111]-oriented Al0.3CoCrFeNi high-entropy alloy under tension
图 25 [100]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟原子晶体结构及位错分布融合对比
Figure 25. Tension simulation of atomic crystal structure and dislocation distribution fusion contrast diagram of [100]-oriented Al0.3CoCrFeNi high-entropy alloy
图 26 [110]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟原子晶体结构及位错分布融合对比
Figure 26. Tension simulation of atomic crystal structure and dislocation distribution fusion contrast diagram of [110]-oriented Al0.3CoCrFeNi high-entropy alloy
图 27 [111]取向结构Al0.3CoCrFeNi高熵合金的拉伸模拟原子晶体结构及位错分布融合对比
Figure 27. Tension simulation of atomic crystal structure and dislocation distribution fusion contrast diagram of [111]-oriented Al0.3CoCrFeNi high-entropy alloy
图 28 不同应变率下[110]取向结构Al0.3CoCrFeNi高熵合金压缩15.0%的原子晶体结构模拟结果
Figure 28. Simulated atomic crystal structures of [110]-oriented Al0.3CoCrFeNi high-entropy alloy compressed by 15.0% at different strain rates
图 29 不同应变率下[110]取向结构Al0.3CoCrFeNi高熵合金压缩15.0%的位错分布模拟结果
Figure 29. Simulated dislocation distributions of [110]-oriented Al0.3CoCrFeNi high-entropy alloy compressed by 15.0% at different strain rates
图 30 不同应变率下[110]取向结构Al0.3CoCrFeNi高熵合金压缩25.0%的原子晶体结构模拟结果
Figure 30. Simulated atomic crystal structures of [110]-oriented Al0.3CoCrFeNi high-entropy alloy compressed by 25.0% at different strain rates
图 31 不同应变率下[110]取向结构Al0.3CoCrFeNi高熵合金压缩25.0%的位错分布模拟结果
Figure 31. Simulated dislocation distributions of [110]-oriented Al0.3CoCrFeNi high-entropy alloy compressed by 25.0%at different strain rates
图 32 撞击不同取向结构Al0.3CoCrFeNi高熵合金靶板的刚性球剩余速度的变化
Figure 32. Residual velocity changes of rigid balls impacting differently-oriented Al0.3CoCrFeNi high-entropy alloy target plates
图 33 [100]取向结构的Al0.3CoCrFeNi高熵合金靶板在刚性球冲击过程中的晶体结构分布
Figure 33. Crystal structure distribution of a [100]-oriented Al0.3CoCrFeNi high-entropy alloy target plate impacted by a rigid ball
图 34 [110]取向结构的Al0.3CoCrFeNi高熵合金靶板在刚性球冲击过程中的晶体结构分布
Figure 34. Crystal structure distribution of a [110]-oriented Al0.3CoCrFeNi HEA target plate impacted by a rigid ball
图 35 [111]取向结构的Al0.3CoCrFeNi高熵合金靶板在刚性球冲击过程中的晶体结构分布
Figure 35. Crystal structure distribution of a [111]-oriented Al0.3CoCrFeNi HEA target plate impacted by a rigid ball
图 36 不同取向结构Al0.3CoCrFeNi高熵合金靶板在刚性球撞击后的晶体结构及位错分布融合对比
Figure 36. Comparison of atomic crystal structure and dislocation distribution fusion of differently-oriented Al0.3CoCrFeNi HEA target plates after impact by a rigid ball
图 37 刚性球撞击不同取向结构Al0.3CoCrFeNi高熵合金的局部原子温度分布
Figure 37. Local atomic temperature distribution of plates of Al0.3CoCrFeNi high entropy alloys with different orientation structures impacted by rigid balls
表 1 不同原子对之间相互作用的Lennard-Jones参数
Table 1. Lennard-Jones parameters of the interactions between different atom pairs
原子对 ε/eV σ/Å Al-Co 0.0469 2.578 Cr-Co 0.0466 2.456 Fe-Co 0.0477 2.448 Co-Co 0.0043 2.584 Ni-Co 0.0474 2.428 
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表 2 不同取向结构的Al0.3CoCrFeNi高熵合金在压缩及拉伸过程中各个变形阶段临界点的应力和变形量
Table 2. The stress and deformation at the critical point of each deformation stage of Al0.3CoCrFeNi HEA with different orientation structures during compressive and tensile processes
分界点 应力/GPa 应变/% 压缩 拉伸 压缩 拉伸 [100] [110] [111] [100] [110] [111] [100] [110] [111] [100] [110] [111] 弹性变形与屈服阶段分界点 5.38 18.41 16.63 10.28 6.14 10.45 5.5 4.8 5.3 10.0 4.5 5.0 屈服与塑性变形阶段分界点 1.55 2.43 1.23 3.51 2.30 3.74 8.4 6.2 6.8 12.8 5.6 6.6
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表 3 不同应变率下不同取向结构的Al0.3CoCrFeNi高熵合金的屈服应力及应变
Table 3. Yield stresses and strains of Al0.3CoCrFeNi high-entropy alloys with different orientation structures at different strain rates
模拟试验 晶体取向 1×109 s−1 1×1010 s−1 1×1011 s−1 屈服应力/GPa 应变/% 屈服应力/GPa 应变/% 屈服应力/GPa 应变/% 压缩 [100] 5.38 5.5 7.34 6.0 33.70 36.0 [110] 18.41 4.8 31.22 7.1 34.38 13.7 [111] 16.63 5.3 24.43 7.8 30.11 15.3 拉伸 [100] 10.28 10.0 11.57 12.2 18.16 20.0 [110] 6.14 4.5 7.50 4.7 15.19 12.6 [111] 10.45 5.0 15.19 12.6 20.62 12.2
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