Liu Dongjing, Wang Pengbo, Hu Zhiliang, Fu Jia, Qin Wei, Yu Jianbin, Zhang Yangyang, Yang Bing, Tang Yunqing
Guangxi Key Laboratory of Manufacturing System & Advanced Manufacturing Technology, School of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, Guilin 541004, China.
School of Mechanical Engineering, Shandong University, Jinan 250061, China.
Nanomaterials (Basel). 2025 Jun 14;15(12):928. doi: 10.3390/nano15120928.
In order to solve the self-heating problem of power electronic devices, this paper adopts a nonequilibrium molecular dynamics approach to study the thermal transport regulation mechanism of the aluminum nitride/graphene/silicon carbide heterogeneous interface. The effects of temperature, size, and vacancy defects on interfacial thermal conductivity are analyzed by phonon state density versus phonon participation rate to reveal their phonon transfer mechanisms during thermal transport. It is shown that the interfacial thermal conductance (ITC) increases about three times when the temperature increases from 300 K to 1100 K. It is analyzed that the increase in temperature will enhance lattice vibration, enhance phonon coupling degree, and thus increase its ITC. With the increase in the number of AlN-SiC layers from 8 to 28, the ITC increases by about 295.3%, and it is analyzed that the increase in the number of AlN-SiC layers effectively reduces the interfacial scattering and improves the phonon interfacial transmission efficiency. The increase in the number of graphene layers from 1 layer to 4 layers decreases the ITC by 70.3%. The interfacial thermal conductivity reaches a minimum, which is attributed to the increase in graphene layers aggravating the degree of phonon localization. Under the influence of the increase in graphene single and double vacancy defects concentration, the ITC is slightly reduced. When the defect rate reaches about 20%, the interfacial thermal conductance of SV (single vacancy) and DV (double vacancy) defects rises back to 5.606 × 10 GW/mK and 5.224 × 10 GW/mK, respectively. It is analyzed that the phonon overlapping and the participation rate act at the same time, so the heat-transferring phonons increase, increasing the thermal conductance of their interfaces. The findings provide theoretical support for optimizing the thermal management performance of heterostructure interfaces.
为了解决电力电子器件的自热问题，本文采用非平衡分子动力学方法研究氮化铝/石墨烯/碳化硅异质界面的热输运调控机制。通过声子态密度和声子参与率分析温度、尺寸和空位缺陷对界面热导率的影响，以揭示它们在热输运过程中的声子传递机制。结果表明，当温度从300K升高到1100K时，界面热导（ITC）增加约三倍。分析认为，温度升高会增强晶格振动，增强声子耦合程度，从而增加其ITC。随着AlN-SiC层数从8层增加到28层，ITC增加约295.3%，分析认为AlN-SiC层数的增加有效减少了界面散射，提高了声子界面传输效率。石墨烯层数从1层增加到4层，ITC降低了70.3%。界面热导率达到最小值，这归因于石墨烯层数的增加加剧了声子局域化程度。在石墨烯单空位和双空位缺陷浓度增加的影响下，ITC略有降低。当缺陷率达到约20%时，SV（单空位）和DV（双空位）缺陷的界面热导分别回升至5.606×10GW/mK和5.224×10GW/mK。分析认为，声子重叠和声子参与率同时起作用，因此传热声子增加，增加了它们界面的热导。这些发现为优化异质结构界面的热管理性能提供了理论支持。
