| TiO2/ZnO纳米薄膜界面热导率的分子动力学模拟 |
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| 引用本文： | 杨平,吴勇胜,许海锋,许鲜欣,张立强,李培.TiO2/ZnO纳米薄膜界面热导率的分子动力学模拟[J].物理学报,2011,60(6):66601-066601. |
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| 作者姓名： | 杨平 吴勇胜 许海锋 许鲜欣 张立强 李培 |
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| 作者单位： | 江苏大学机械工程学院,镇江 212013 |
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| 基金项目： | 国家自然科学基金(批准号:61076098, 50875115)、江苏省自然科学基金(批准号:BK2008227)和江苏省研究生创新计划(批准号:CX10B-252Z)资助的课题. |
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| 摘 要： | 采用平衡分子动力学方法及Buckingham势研究了金红石型TiO2薄膜与闪锌矿型ZnO薄膜构筑的纳米薄膜界面沿晶面0001](z轴方向)的热导率.通过优化分子模拟初始条件中的截断半径rc和时间步后,计算并分析了平衡温度、薄膜厚度、薄膜截面大小对热导率的影响.研究表明,薄膜热导率受薄膜温度和厚度的影响很大,当温度由300 K升高600 K时,薄膜的热导率逐渐减小;当薄膜厚度由1.8 nm增大到5 nm时,热导率会逐渐增大;并在此基础
关键词：
热导率
分子动力学
2/ZnO纳米薄膜界面')" href="#">TiO2/ZnO纳米薄膜界面
数值模拟
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| 关 键 词： | 热导率 分子动力学 TiO2/ZnO纳米薄膜界面 数值模拟 |
| 收稿时间： | 7/5/2010 12:00:00 AM |
Molecular dynamics simulation of thermal conductivity for the TiO2/ZnO nano-film interface |
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| Yang Ping,Wu Yong-Sheng,Xu Hai-Feng,Xu Xian-Xin,Zhang Li-Qiang,Li Pei.Molecular dynamics simulation of thermal conductivity for the TiO2/ZnO nano-film interface[J].Acta Physica Sinica,2011,60(6):66601-066601. |
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| Authors: | Yang Ping Wu Yong-Sheng Xu Hai-Feng Xu Xian-Xin Zhang Li-Qiang Li Pei |
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| Institution: | School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, China;School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, China;School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, China;School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, China;School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, China;School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, China |
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| Abstract: | In the paper, the equilibrium molecular dynamics and Buckingham potential function are used to investigate the thermal conductivity of TiO2/ZnO nano-film interface along to 0001](z-axis). The effects of the equilibrium temperature, the thickness and the cross section of the nano-film interface on the thermal conductivity of TiO2/ZnO are investigated by optimizing the cut-off radius(rc)and the time step for initial condition of molecular dynamics. The results indicate that the thermal conductivity of TiO2/ZnO nano-film interface decreases with temperature increasing from 300 K to 600 K, and increases with film thickness increasing from 1.8 to 5 nm. Finally, the relationship between the thermal conductivity and the thickness of TiO2/ZnO nano-film interface is discussed. |
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| Keywords: | thermal conductivity molecular dynamics TiO2/ZnO nano-film interface numerical simulation |
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