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中文摘要：
结合嵌入原子方法（EAM）、反应经验键序（REBO）作用势和Morse势函数，采用分子动力学方法研究了石墨烯／Cu复合材料的弹性性能和变形机制。分子动力学计算得到复合材料的弹性模量随石墨烯体积分数的增加而线性增加，这与Halpin—Tsai模型的预测趋势吻合。此外，石墨烯的加入同时也提供了复合材料的屈服强度。通过比较预制裂纹在单晶铜和石墨烯／Cu复合材料中的动态扩展，发现石墨烯的加入显著抑制了裂纹的扩展，材料的变形主要表现为沿石墨表面的滑移。石墨烯很大程度上提高了复合材料的塑性变形能力。
英文摘要：
The elastic properties and deformation mechanisms of graphene/Cu composites were studied by using molecular dynamics method, with combination of embedded atom method （EAM）, reactive empirical bonding order （REBO） potential and Morse potential together. Young~s moduli of the composites with different volume fraction of graphene were obtained as a linear function of the volume friction of graphene, which is consistent with the prediction by Halpin-Tsai model. In addition, the yield stress of the composites can also be improved by the graphene. Based on the comparison of the initial crack propagation in single crystalline Cu and graphene/Cu composites, it is found that the addition of graphene is beneficial to inhibit crack propagation. Slipping along the graphene surface explains the deformation mechanism of the composites, and the results indicate graphene can dramatically improve the plastic deformation capability of the composites.
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