铜原子分数对FeNiCrCoCu x 高熵合金高温力学性能的影响

doi:10.12422/j.issn.1672-6952.2026.04.008

摘要/Abstract

摘要：

通过分子动力学模拟，在1 000 K的高温下系统研究了铜原子分数对FeNiCrCoCuₓ高熵合金的力学性能与微观变形机制的影响。结果表明，随着铜原子分数的升高，FeNiCrCoCuₓ高熵合金的屈服应力由5.61 GPa降至4.99 GPa，杨氏模量由70.85 GPa降至53.86 GPa，但面心立方结构（FCC结构）转化为密排六方结构（HCP结构）的比例下降，动态再结晶（DRX）频率显著增加；FeNiCrCoCuₓ高熵合金的位错密度降低，晶格畸变松弛，应力分布趋于均匀。进一步分析证实，铜的引入降低了堆垛层错能，加速了DRX的形成，从而在不牺牲高温稳定性的前提下显著提升了材料的延展性。研究结果为设计兼具高强韧与耐热性的新型高熵合金提供了原子尺度的理论依据。

关键词: 高熵合金, 分子动力学, 高温, 塑性变形, 纳米尺度

Abstract:

This study systematically investigates the effects of the Cu atomic fraction on the mechanical properties and microscopic deformation mechanisms of FeNiCrCoCuₓ high⁃entropy alloys at 1 000 K using molecular dynamics simulations. The results show that, as the Cu atomic fraction increases, the yield stress decreases from 5.61 GPa to 4.99 GPa and Young's modulus decreases from 70.85 GPa to 53.86 GPa. In contrast, the fraction of atoms transformed from face⁃centered cubic (FCC) to hexagonal close⁃packed (HCP) structures decreases, while the frequency of dynamic recrystallization (DRX) increases significantly. The dislocation density is reduced, lattice distortion is relaxed, and the stress distribution becomes more uniform. Further analysis confirms that Cu addition lowers the stacking⁃fault energy and accelerates DRX, thereby markedly improving ductility without compromising high⁃temperature stability. These findings provide an atomic⁃scale theoretical basis for designing novel high⁃entropy alloys with both high strength and toughness and excellent heat resistance.

Key words: High-entropy alloy, Molecular dynamics, High temperature, Plastic deformation, Nanoscale

中图分类号:

TG14

高慎龙, 赵孟姣, 孙铁, 董潇潇. 铜原子分数对FeNiCrCoCu _x 高熵合金高温力学性能的影响[J]. 辽宁石油化工大学学报, 2026, 46(4): 62-68.

Shenlong GAO, Mengjiao ZHAO, Tie SUN, Xiaoxiao DONG. Influence of Copper Atomic Fraction on the Mechanical Properties of FeNiCrCoCu _x High⁃Entropy Alloys at High Temperature[J]. Journal of Liaoning Petrochemical University, 2026, 46(4): 62-68.

图/表 6

图1 FeNiCrCoCu高熵合金模型的应力变化曲线

Fig.1 Stress variation curve of the FeNiCrCoCu high?entropy alloy model

图2 FeNiCrCoCu高熵合金的晶格占比变化曲线

Fig.2 Curve showing the variation in lattice fraction of FeNiCrCoCu high?entropy alloys

图3 不同时间维度下FeNiCrCoCu x 高熵合金的微观结构及应力云图

Fig.3 Microstructure and stress cloud map of FeNiCrCoCu x high?entropy alloy at different time intervals

图4 FeNiCrCoCu x 高熵合金的应力变化曲线

Fig.4 Stress variation curve of the FeNiCrCoCu X high?entropy alloy model

图5 FeNiCrCu x 高熵合金的屈服应力与杨氏模量变化图

Fig.5 Variation plot of yield stress and Young's modulus for the FeNiCrCu x high?entropy alloy

图6 应变为0.1时铜原子分数不同的FeNiCrCoCu x 高熵合金的微观结构及应力分布云图

Fig.6 Microstructure and stress distribution contour map of FeNiCrCoCu x high?entropy alloys with different copper atom fractions at a strain of 0.1

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