Ab initio Investigation of Interfacial Thermal Transport for HMX-PVDF Interface
Ab initio Investigation of Interfacial Thermal Transport for HMX-PVDF Interface
复制标题
HMX-PVDF 界面热传输的从头算研究
DOI：
10.1002/prep.201900418
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Pengwan Chen
中科院分区：
文献类型：
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作者：
Hang Fan;Guansong He;Zhijian Yang;Fude Nie;Pengwan Chen
聚合物粘结炸药（PBXs）的散热理论研究在炸药设计中具有很高的安全性和可靠性，特别是缺乏有效的实验测量。本文采用扩散失配模型和非调和非弹性模型，研究了HMX和PVDF在异质界面上的热输运的基本理解。本工作通过初始计算和推导声子色散、声子群速度来探讨界面热导。对于HMX - PVDF界面，低频声子模式（特别是低于10 THz）和双声子弹性过程在界面热输运中起主导作用。此外，我们将计算得到的界面热导率作为温度的函数。采用有效介质近似模型分析了混合HMX - PVDF体系的导热性。从这些计算中，我们给出了PBX的热输运性质预测，以增强热导率，并提供了PBX中声子输运物理的基本微观见解。
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 viaab initiocalculation 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.