,Molecular dynamics simulation of thermal conductivity of silicone rubber

• 作 者: Wenxue Xu Yanyan Wu Yuan Zhu Xin-Gang Liang
• 机 构: School of Aerospace Engineering, Key Laboratory for Thermal Science and Power Engineering of Ministr
• 出 处: 中国物理B（英文版）
• 发表日期: 2020年4期
• 关键词: silicone rubber chain length thermal conductivity molecular dynamics simulation

Silicone rubber is widely used as a kind of thermal interface material (TIM) in electronic devices. However few studies have been carried out on the thermal conductivity mechanism of silicone rubber. This paper investigates the thermal conductivity mechanism by non-equilibrium molecular dynamics (NEMD) in three aspects:chain length, morphology, and temperature. It is found that the effect of chain length on thermal conductivity varies with morphologies. In crystalline state where the chains are aligned, the thermal conductivity increases apparently with the length of the silicone-oxygen chain, the thermal conductivity of 79 nm-long crystalline silicone rubber could reach 1.49 W/(m·K). The thermal conductivity of amorphous silicone rubber is less affected by the chain length. The temperature dependence of thermal conductivity of silicone rubbers with different morphologies is trivial. The phonon density of states (DOS) is calculated and analyzed. The results indicate that crystalline silicone rubber with aligned orientation has more low frequency phonons, longer phonon MFP, and shorter conducting path, which contribute to a larger thermal conductivity.