石墨烯–铜复合材料热膨胀系数的分子动力学模拟

Thermal Expansion Coefficient of Cu/Graphene Nanocomposite by Molecular Dynamic Simulation

随着电子设备不断发展和集成度的提高,设备内部的热问题也越来越严重。在热循环过程中,由于材料的热膨胀系数失配,会引发大量的热应力,从而导致一系列热可靠性问题。调控材料的热膨胀系数对于改善电子设备的热问题至关重要。本文采用分子动力学模拟方法对石墨烯-铜纳米复合材料的热膨胀系数进行了研究。研究结果表明:通过引入石墨烯能够有效降低铜基材料的热膨胀系数,随机分布掺杂具有各向同性;定向掺杂的石墨烯-铜复合材料具有各向异性,这是由于石墨烯原子层之间结构的紧密排列和强键合力,有效地限制了铜基体的膨胀。与平行方向相比,垂直于石墨烯方向具有更低的热膨胀系数和弹性模量。

With the development and increased integration of electronic devices,the internal heat issues have become increasingly severe.During thermal cycling,the mismatch in thermal expansion coefficients of materials can generate significant thermal stress,leading to a series of thermal reliability problems.Regulating the thermal expansion coefficients of materials is crucial for improving the thermal issues in electronic devices.In this work,molecular dynamics simulation was used to investigate the thermal expansion coefficient of Cu/Graphene composites.It shows that the introduction of graphene effectively reduces the thermal expansion coefficient of the Cu-based material,and the randomly distributed doping exhibits isotropy.The Cu/Graphene nanocomposite with oriented doping exhibits anisotropy,which is attributed to the close arrangement and strong bonding forces between graphene layers,effectively limiting the expansion of the copper matrix.Compared to the In-plane direction,the Through-plane direction has a lower thermal expansion coefficient and elastic modulus.