缺陷对氮化硅导热性能影响的模拟研究

硅酸盐通报 ›› 2022, Vol. 41 ›› Issue (5): 1797-1804.

缺陷对氮化硅导热性能影响的模拟研究

陈大业, 陈鹏, 钱家盛, 夏茹, 伍斌

安徽大学化学化工学院,合肥 230601

收稿日期:2022-01-11 修回日期:2022-02-22 出版日期:2022-05-15 发布日期:2022-06-01
通讯作者: 陈鹏,教授。E-mail:chenpeng@ahu.edu.cn
作者简介:陈大业(1996—),男,硕士研究生。主要从事计算机模拟复合材料的导热性能等方面的研究。E-mail:c-18855806820@163.com
基金资助:
国家自然科学基金(U21A2094);安徽高校协同创新项目(GXXT-2019-017);安徽省自然科学基金(2108085ME153)

Simulation Study on Effect of Defects on Thermal Conductivity of Silicon Nitride

CHEN Daye, CHEN Peng, QIAN Jiasheng, XIA Ru, WU Bin

School of Chemistry & Chemical Engineering, Anhui University, Hefei 230601, China

Received:2022-01-11 Revised:2022-02-22 Online:2022-05-15 Published:2022-06-01

摘要/Abstract

摘要： 通过反应或热压烧结制备氮化硅器件过程中,产生的晶格空位和杂质氧等缺陷会严重影响氮化硅材料的导热性能。为了探究空位和氧杂质对氮化硅材料导热性能的影响规律,利用分子动力学模拟方法设计了多种不同缺陷状态的氮化硅模型,分析了空位/氧杂质的比例、分布状态、晶格位置以及温度对氮化硅材料导热性能的影响。研究结果表明:随着空位/氧杂质比例的增加以及温度的升高,氮化硅体系的热导率都呈明显的下降趋势;当空位/氧杂质由原本随机分布逐渐向导热通路中间聚集时,氮化硅的热导率急剧降低;空位/氧杂质所处不同晶格位置,体系热导率有明显差异。另外,通过计算氮化硅模型的声子态密度,进一步验证了空位/氧杂质比例以及温度对体系导热性能的影响规律。研究结果为制备具有高导热性的氮化硅陶瓷提供了重要的指导。

关键词: 高导热氮化硅, 空位, 杂质氧, 温度, 声子态密度, 热导率, 分子动力学模拟

Abstract: Defects, such as crystal vacancy and impurity oxygen, introduced during preparing processes of the ceramic seriously damage the thermal conductivity of silicon nitride. To explore the effect of defects on the material, various silicon nitride models with different defect states were designed and studied by molecular dynamics simulation method with considering the ratio, distribution, and position of defects, as well as the temperature. Simulation results show that the thermal conductivity of silicon nitride decreases with the increase of defects and the temperature. Typically, the thermal conductivity of silicon nitride decreases obviously in cases those defects are concentrated into a block that lies across the flux pathway in the material. The position of the defects present in the crystal lattice of silicon nitride also shows a significant effect on the thermal conductivity. Such variation of defect ratio and temperature on thermal conductivity is verified by calculating the phonon density of states of the silicon nitride models. The research results provide important guidance for the preparation of silicon nitride ceramics with high thermal conductivity.

Key words: high thermal conductivity silicon nitride, vacancy, impurity oxygen, temperature, phonon density of state, thermal conductivity, molecular dynamics simulation

中图分类号:

TQ174.1

陈大业, 陈鹏, 钱家盛, 夏茹, 伍斌. 缺陷对氮化硅导热性能影响的模拟研究[J]. 硅酸盐通报, 2022, 41(5): 1797-1804.

CHEN Daye, CHEN Peng, QIAN Jiasheng, XIA Ru, WU Bin. Simulation Study on Effect of Defects on Thermal Conductivity of Silicon Nitride[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2022, 41(5): 1797-1804.

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