基于石墨烯/硅纳米复合材料研究硅基纳米器件的热输运机理及热管理模式

项目名称： 基于石墨烯/硅纳米复合材料研究硅基纳米器件的热输运机理及热管理模式

项目编号： No.11272099

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 孟庆元

作者单位： 哈尔滨工业大学

项目金额： 60万元

中文摘要： 石墨烯具有优异的热输运特性，当其与硅基纳米材料生成复合结构时，因受界面形貌和扩散输运模式的影响，其热输运特性将发生显著变化。因此，对纳米复合材料的界面形貌、结构参数及应力缺陷等对热输运性能的影响的研究日趋迫切。其核心问题是探明界面、无定形结构以及材料组分引发声子散射变化的机理。为此，需用第一性原理方法构建能准确描述存在界面失配缺陷的唯象势函数；合理搭建界面构型；实现分子模拟方法与量子力学的兼容；实现理论求解声子传输方程方法与数值模拟方法相结合；构建基于第一性原理和传统的大体系分子模拟计算的多尺度耦合算法；开发并行计算程序。并与电镜实验作对比，验证理论与数值结果的可靠性；探寻在不同几何结构和温度条件下结构的热输运性能。进而模拟界面缺陷的产生、迁移及相互作用等微观信息；分析无定形结构的热输运机理。最终，构建出由结构参数、界面形貌及外载荷条件等控制纳米器件热输运性能的有效热管理模式。

中文关键词： 石墨烯；热导率；热管理；锂电池；多尺度模拟

英文摘要： It is well known that graphene possesses excellent thermal transport properties. However, when graphene is combined with silicon into a composite structure, its thermal properties will be significantly affected by the interface configuration and diffusion transport modes.Therefore, the investigation of how the interface morphology, structural parameters and stress defects affect the thermal transport properties becomes extremely urgent.The kernel of the problem is concerned with the phonon scattering change mechanisms caused by interface, amorphous structure and material components.To realize this aim, a potential function which can accurately describe the interface with mismatch defects should first be built by ab-initial theory. An interface should be rationally built. The compatibility of molecular dynamics method and quantum mechanic method should be solved, and the Boltzmann-Peierls phonon transport equation method and numerical simulation should be reasonlly coupled.In practice, we need to develop a parallel computation software based on the multi-scale coupling algorithm combined with the first principle and molecular dynamics methods.In this case, it is expected to understand the thermal transport mechanisms of the amorphous structure owing to the information concerned with the interface defects generati

英文关键词： graphene；thermal conductivity；thermal management；Lithium ion batteries；multi-scale simulation