The theoretical investigation of heat dissipation for polymer‐bonded explosives (PBXs) is in high demand in explosive design in terms of safety and realibility, particularly as lack of effective experimental measurements. Here, we investigate the fundamental understanding of thermal transport across the heterogeneous interface between HMX and PVDF, by using the diffuse mismatch model and anharmonic inelastic model. This work explores the interfacial thermal conductance via ab initio calculation and derived phonon dispersions, phonon group velocities. For HMX‐PVDF interface, it is shown that low‐frequency phonon modes (especially lower than 10 THz) and two‐phonon elastic processes play dominant roles in the interface thermal transport. Furthermore, we present the calculated interfacial thermal conductance as a function of temperature. The thermal conductivity of mixture HMX‐PVDF system is analyzed with an effective medium approximation model. From these calculations, we give the thermal transport properties predictions of PBX for thermal conductivity enhancement and provides fundamental microscopic insights into phonon transport physics in PBX.

中文翻译：

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从头开始研究HMX-PVDF接口的界面传热

从安全性和实用性角度出发，爆炸性聚合物设计炸药（PBXs）散热的理论研究要求很高，特别是缺乏有效的实验测量。在这里，我们通过使用扩散失配模型和非谐非弹性模型，研究了对HMX和PVDF之间异质界面上的热传输的基本理解。这项工作从头开始探索了界面导热。计算和导出声子色散，声子群速度。对于HMX-PVDF界面，表明低频声子模式（尤其是低于10 THz）和两声子弹性过程在界面热传递中起主要作用。此外，我们提出了计算的界面导热系数随温度的变化。使用有效的介质近似模型分析了混合HMX-PVDF系统的热导率。从这些计算中，我们给出了PBX的热传输性能预测，以提高导热系数，并提供了对PBX中声子传输物理学的基本微观见解。