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本文采用分子动力学模拟，构建纯铝及含0.5 vol%的1-3层石墨烯0°、90°嵌入的石墨烯增强铝基纳米复合材料（Gr/Al nanocomposites）的7种模型，探究Gr/Al nanocomposites扭转载荷下微观变形行为。仿真结果表明，石墨烯显著影响铝基的扭转力学响应：石墨烯通过机械互锁与电子-声子耦合降低体系势能、平缓动能，含石墨烯的纳米复合材料体系剪切应力波动更剧烈、极值更大； 0°嵌入时随层数增加影响更显著，3层石墨烯0°嵌入（3-Gr-0°）在540°-610°附近应力极端值突出，表明3-Gr-0°可承受更大的扭转载荷。进一步研究发现，3-Gr-0°中石墨烯对铝原子近短程和长程有序性的破坏作用更明显，阻碍位错传播，使初始位错角度增大，位错类型仍以Shockly为主。本研究为该类复合材料结构设计与性能优化提供理论参考。In this study, molecular dynamics simulations were employed to construct seven models of pure aluminum and graphene-reinforced aluminum-based composite nanomaterials (Gr/Al nanocomposites) with 0.5 vol% of 1-3 layers of graphene embedded at 0° and 90° orientations. The aim was to investigate the microscopic deformation behavior of Gr/Al nanocomposites under torsional loading. The simulation results demonstrate that graphene significantly influences the torsional mechanical response of the aluminum matrix: graphene reduces the system's potential energy and smoothens kinetic energy fluctuations through mechanical interlocking and electron-phonon coupling. The composites containing graphene exhibit more intense shear stress fluctuations with higher extreme values. The influence becomes more pronounced with an increase in the number of layers when embedded at 0°, with 3-layer graphene embedded at 0° (3-Gr-0°) showing prominent stress extremes near 540°-610°, indicating that 3-Gr-0° can withstand greater torsional loads.
Further research reveals that graphene embedding disrupts both the short-range and long-range orderliness of aluminum atoms, with the 0° orientation exerting a stronger disruptive effect than the 90° orientation, and an increase in the number of layers exacerbating this effect. The proportion of FCC (face-centered cubic) structures decreases with increasing torsional angles, with a more pronounced reduction in structural stability observed at 90° orientation and with an increase in the number of layers. Analysis of dislocations and stacking faults indicates that graphene hinders dislocation propagation, increasing the angle at which initial dislocations appear. During torsion, Shockley partial dislocations dominate, with the 90° orientation of graphene more prone to triggering dislocation reactions, while the 0° orientation more significantly obstructs dislocation propagation. After graphene reinforcement, the generation of intrinsic stacking faults (ISFs) within the composites requires a larger torsional angle, and the reduction in stacking fault energy facilitates dislocation decomposition. The 3-Gr-0° configuration predominantly features Shockley partial dislocations, with a moderate dislocation pile-up effect and a higher threshold for ISF generation. This study provides a theoretical reference for the structural design and performance optimization of such composites.-
Keywords:
- Graphene /
- Aluminum-based nanocomposite /
- Molecular dynamics /
- Torsional simulation
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