Abstract The out-plane thermal conductivity of hexagonal boron nitride nanosheet (hBNNS)/epoxy resin (EP) composites in the perpendicular to the lamellar layers direction as well as the interface thermal resistance (ITR) between EP and hBNNS in nanocomposites are investigated via molecular dynamics (MD) simulations, and compared with those of the graphene nanosheet (GNS)/epoxy nanocomposites and experimental results. Results show that the out-plane thermal conductivity of the hBNNS/EP is higher than that of GNS/EP at the same volume fraction of the fillers. The obtained ITR between EP and GNS is (4.48-8.43)×10−9 m2KW−1, consistent with the previous reported experimental and simulation results. Interestingly, the calculated ITR between EP and hBNNS is (2.42–3.62)×10−9 m2KW−1, smaller than that between EP and GNS. The ITRs exponentially decay with the number of layers of hBNNS (or GNS). This work provides insights into predicting and understanding the thermal conductivity of hBN and graphene-based nanocomposites using computational approaches.

中文翻译：

---

纳米复合材料中环氧树脂和氮化硼之间界面热阻的原子级洞察

摘要 研究了六方氮化硼纳米片 (hBNNS)/环氧树脂 (EP) 复合材料在垂直于层状层方向的面外热导率以及纳米复合材料中 EP 和 hBNNS 之间的界面热阻 (ITR)。动力学（MD）模拟，并与石墨烯纳米片（GNS）/环氧树脂纳米复合材料和实验结果进行比较。结果表明，在填料体积分数相同的情况下，hBNNS/EP 的面外热导率高于 GNS/EP。在EP和GNS之间获得的ITR为（4.48-8.43）×10-9 m2KW-1，与之前报道的实验和模拟结果一致。有趣的是，EP 和 hBNNS 之间计算的 ITR 为 (2.42–3.62)×10−9 m2KW−1，小于 EP 和 GNS 之间的 ITR。ITR 随 hBNNS（或 GNS）的层数呈指数衰减。这项工作为使用计算方法预测和理解 hBN 和基于石墨烯的纳米复合材料的热导率提供了见解。