二维氮化铝材料传热性能的模拟研究

Modeling study on thermal conductivity of two-dimensional hexagonal aluminum nitride

二维氮化铝材料是一种新型Ⅲ-Ⅴ族二维材料,具有与石墨烯相似的分子结构和材料性能,受到了广泛的关注,然而其导热性能尚未被充分探讨。应用分子动力学模拟的方法研究了单层二维氮化铝在不同温度的热稳定性和导热性能,并分析了其声子频谱。结果表明,单层二维氮化铝材料可以在极高温度(3500 K)下保持结构稳定性,同时在常温情况热导率可达264.2 W·m^(-1)·K^(-1);在500 K以上温度时,声子色散现象使得该材料热导率明显降低。为二维氮化铝材料导热过程的调控和高温导热材料的应用提供了理论指导。

Hexagonal aluminum nitride（h-Al N） is a kind of new Ⅲ-Ⅴ two-dimensional material. It has similar molecular structure and material properties with graphene and has been extensively focused. However, its thermal conductivity property has not been fully studied. In this paper, the thermal stability and thermal conductivity of single-layer h-Al N films at different temperatures have been studied, and its phonon dispersion also has been analyzed by using molecular dynamics simulation. The results show that single-layer h-Al N materials maintain structural stability at very high temperature（3500 K）, and the thermal conductivity can reach 264.2 W·m^-1·K^-1 at room temperature. As result of phonon scattering, the thermal conductivity of the material is significantly reduced at temperatures above 500 K. These findings will provide theoretical guidance for the control of heat conducting of h-Al N materials and the application of high-temperature heat-conducting materials.