二维氮化铝材料传热性能的模拟研究-化工学报.PDF

化工学报 2017 年 第68 卷 第9 期 | CIESC Journal, 2017, 68(9): 3321-3327 ·3321 · DOI ：10.11949/j.issn.0438-1157 二维氮化铝材料传热性能的模拟研究 徐上，赵伶玲，蔡庄立，陈超 （东南大学热能源热转换及其过程测控实验室，能源与环境学院，江苏南京 210096 ） 摘要：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 − 1 ·K ；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。 关键词：二维氮化铝材料；分子动力学模拟；稳定性；热力学性质；声子传热；量子修正 中图分类号：O 482 文献标志码：A 文章编号：0438—1157 （2017 ）09—3321—07 Modeling study on thermal conductivity of two-dimensional hexagonal aluminum nitride XU Shang, ZHAO Lingling, CAI Zhuangli, CHEN Chao (Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education , School of Energy Environment, Southeast University, Nanjing 210096, Jiangsu, China) Abstract: Hexagonal aluminum nitride (h-AlN) 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-AlN 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-AlN materials maintain