金红石型二氧化钛薄膜热导率的数值模拟  

Numerical simulation of thermal conductivity of rutile titanium dioxide film

作　　者：白素媛[1] 白容榕 吴可 BAI Suyuan;BAI Rongrong;WU Ke(School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, China)

机构地区：[1]辽宁师范大学物理与电子技术学院,辽宁大连116029

出　　处：《辽宁师范大学学报（自然科学版）》2022年第1期31-37,共7页Journal of Liaoning Normal University:Natural Science Edition

摘　　要：在COMPASS力场下,基于NEMD方法,选用NVE系综,在温度300 K下对不同薄膜厚度和不同空位浓度下的金红石型二氧化钛薄膜热导率进行计算模拟研究.结果表明:在5.92~8.29 nm厚度范围内,二氧化钛薄膜热导率为1.899~2.522 Wm^(-1)K^(-1),且随着二氧化钛薄膜厚度的增大,其热导率也随之增大.在相同二氧化钛薄膜厚度情况下,氧空位浓度由0.065%升高到0.152%,其热导率由2.148 Wm^(-1)K^(-1)下降到1.705 Wm^(-1)K^(-1).二氧化钛薄膜热导率因氧空位缺陷的存在表现出了下降趋势,且热导率会随着氧空位浓度的升高而减小.应用德拜理论进行解析,通过对模拟计算结果和其他文献实验结果比照与分析,证实本文模拟结果具有必要性和合理性,在二氧化钛薄膜热导率性能上的探究具有实际参考意义.In this paper,in the COMPASS force field,based on the NEMD method,the thermal conductivity of the rutile titanium dioxide film under different film thicknesses and different vacancy concentrations under the NVE ensemble is simulated and calculated at 300 K.The simulation results show that:In the thickness range of 5.92~8.29 nm,the thermal conductivity of the titanium dioxide film is 1.899~2.522 Wm^(-1)K^(-1),and with the range of the thickness of the titanium dioxide film,the thermal conductivity is also coated.In the case of the same thickness of the dioxide film,the oxygen vacancy concentration increases from 0.065%.The heat increases to 0.152%,and its conductivity decreases from 2.148 Wm^(-1)K^(-1) to 1.705 Wm^(-1)K^(-1).The thermal conductivity of the titanium dioxide film shows a downward trend due to the existence of oxygen vacancy defects,and the thermal conductivity is analyzed by Debye theory.Through the comparison and analysis of the simulation calculation results and the experimental results of other documents,the basic simulation results are necessary and reasonable.It has practical significance in the heat rate performance of the titanium dioxide film.

关 键 词：二氧化钛薄膜 分子动力学方法 热导率 

分 类 号：O484[理学—固体物理] TK124[理学—物理]