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聚合物/金属复合材料界面性能的原子尺度表征

胡林慧 段明正 王帅 梁立红

胡林慧, 段明正, 王帅, 等. 聚合物/金属复合材料界面性能的原子尺度表征[J]. 复合材料学报, 2023, 40(7): 4237-4245. doi: 10.13801/j.cnki.fhclxb.20220927.001
引用本文: 胡林慧, 段明正, 王帅, 等. 聚合物/金属复合材料界面性能的原子尺度表征[J]. 复合材料学报, 2023, 40(7): 4237-4245. doi: 10.13801/j.cnki.fhclxb.20220927.001
HU Linhui, DUAN Mingzheng, WANG Shuai, et al. Atomic scale characterization of interfacial properties of polymer/metal composites[J]. Acta Materiae Compositae Sinica, 2023, 40(7): 4237-4245. doi: 10.13801/j.cnki.fhclxb.20220927.001
Citation: HU Linhui, DUAN Mingzheng, WANG Shuai, et al. Atomic scale characterization of interfacial properties of polymer/metal composites[J]. Acta Materiae Compositae Sinica, 2023, 40(7): 4237-4245. doi: 10.13801/j.cnki.fhclxb.20220927.001

聚合物/金属复合材料界面性能的原子尺度表征

doi: 10.13801/j.cnki.fhclxb.20220927.001
基金项目: 国家自然科学基金(12172035;92160203;12002034)
详细信息
    通讯作者:

    梁立红,博士,教授,博士生导师,研究方向为界面性能、断裂行为宏微观尺度研究 E-mail: lianglh@mail.buct.edu.cn

  • 中图分类号: TB331

Atomic scale characterization of interfacial properties of polymer/metal composites

Funds: National Natural Science Foundation of China (12172035; 92160203; 12002034)
  • 摘要: 聚合物/金属界面性能显著影响由金属和聚合物形成的复合材料的力学性能。结合热力学理论分析和分子动力学模拟,系统计算了几种典型聚合物(聚乙烯 (PE)、聚丙烯 (PP)、聚苯乙烯 (PS))和金属(Al、Ni、Cu、Fe)形成界面的断裂能及界面强度。聚合物/金属界面的界面应力随着界面位移的增加先增加,达到强度后进入界面损伤阶段,界面应力减小,直到界面完全断裂,应力降低为0。不同聚合物/金属界面的强度大小变化趋势与界面断裂能一致,界面断裂能模拟与理论计算结果基本一致。聚合物/金属界面断裂能与金属表面能强弱有关,由于金属的表面能随着Ni、Fe、Cu、Al的顺序逐渐减小,相应形成的聚合物/金属界面的断裂能也按照聚合物/Ni、聚合物/Fe、聚合物/Cu、聚合物/Al的顺序逐渐减小;同种金属情况下,PE/金属和PP/金属的界面强度相近,且均小于PS/金属的界面强度。进一步,界面的损伤通过聚合物的自由体积演化进行了表征。研究结果为聚合物/金属复合材料的选材、设计及应用提供了依据。

     

  • 图  1  聚乙烯 (PE)/Al界面模型示意图:(a) 整体视图;(b) 前视图;(c) 单条PE链

    Figure  1.  Schematic illustration of polyethylene (PE)/Al interface model: (a) Front view; (b) Overall view; (c) Single PE chain

    图  2  界面应力-位移曲线:(a) PE/Al、PE/Cu、PE/Fe和PE/Ni;(b) PP/Al、PP/Cu、PP/Fe和PP/Ni;(c) PS/Al、PS/Cu、PS/Fe和PS/Ni;(d) 聚合物/金属界面强度比较

    Figure  2.  Interfacial stress-interfacial displacement curves: (a) PE/Al, PE/Cu, PE/Fe and PE/Ni; (b) PP/Al, PP/Cu, PP/Fe and PP/Ni; (c) PS/Al, PS/Cu, PS/Fe and PS/Ni; (d) Interface strength of polymer/metal interface models

    图  3  聚合物/金属的界面断裂能

    Figure  3.  Interface fracture energy of polymer/metal interface models

    图  4  PE/Al界面模型的界面应力-加载位移曲线及界面分离结构

    Figure  4.  Interfacial stress-loading displacement curve of PE/Al interface model and interface structure evolution during tension fracture

    图  5  PE/Al界面模型的自由体积分数-加载位移曲线

    Figure  5.  Free volume fraction-loading displacement curve of PE/Al interface model

    表  1  聚合物和金属的热力学参数

    Table  1.   Thermodynamic parameters of polymers and metals

    Materialh/nmSv/(J·mol−1·K−1)H/(kJ·mol−1)V/(cm3·mol−1)γ/(J·m−2)
    Ni0.2710.1217.47 6.591.19
    Cu0.27 9.5813.00 7.100.76
    Fe0.28 8.2314.90 7.100.78
    Al0.2511.4310.67 10.000.49
    PP1.1619.86 8.70215.000.15
    PE0.8111.26 4.11 94.700.06
    PS1.5319.4910.00594.000.08
    Notes: PP—Polypropylene; PE—Polyethylene; PS—Polystyrene; h—Equilibrium distance between atoms; Sv—Vibrational part of melting entropy; H—Melting enthalpy; V—Molar volume; γ—Free energy of metal and polymer.
    下载: 导出CSV

    表  2  聚合物和金属间的界面自由能$ {\gamma _{\text{P-M}}} $

    Table  2.   Interface energy $ {\gamma _{\text{P-M}}} $ of polymer/metal J·m−2

    PPPEPS
    Ni0.6700.6270.636
    Cu0.4550.4120.421
    Fe0.4650.4220.431
    Al0.3200.2770.286
    下载: 导出CSV

    表  3  聚合物和金属的表面能

    Table  3.   Surface energy of polymers and metals

    Metalγm/(J·m−2)Polymerγp/(J·m−2)
    Ni2.426PP0.027
    Cu2.166PE0.030
    Fe2.222PS0.030
    Al1.347
    Notes: γp—Surface energy of polymer; γm—Surface energy of metal.
    下载: 导出CSV

    表  4  聚合物/金属的界面断裂能$ \varGamma $

    Table  4.   Interface fracture energy $ \varGamma $ of polymer/metal J·m−2

    PPPEPS
    Ni1.7831.8301.820
    Cu1.7381.7851.775
    Fe1.7841.8311.821
    Al1.0541.1011.091
    下载: 导出CSV

    表  5  聚合物/金属界面模型的尺寸

    Table  5.   Size of polymer/metal interface models

    ModelPE/AlPE/NiPE/FePE/CuPP/AlPP/Ni
    Size/nm33.65×3.65×5.923.52×3.52×5.163.58×3.58×5.153.62×3.61×5.244.05×4.05×5.874.23×4.23×4.78
    ModelPP/FePP/CuPS/AlPS/NiPS/FePS/Cu
    Size/nm33.94×3.94×5.333.98×3.98×5.464.45×4.45×5.774.23×4.23×5.414.30×4.30×6.824.33×4.33×6.71
    下载: 导出CSV
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  • 收稿日期:  2022-08-15
  • 修回日期:  2022-09-10
  • 录用日期:  2022-09-20
  • 网络出版日期:  2022-09-28
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