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用一种非简谐晶格动力学方法, 使用相互作用势作为惟一的输入参数, 准确地计算了固体氩的各个声子的频率和弛豫时间. 并将这些结果进一步和玻尔兹曼输运方程相结合, 预测了固体氩从10 K 到80 K 区间的热导率, 并得到了与实验值非常符合的结果. 分析了运用非简谐晶格动力学方法进行数值计算过程中的各个相关的计算参数, 包括布里渊区中倒格子矢量的选取, δ 函数的展宽的选择等对热导率和声子弛豫时间预测结果的影响. 通过对各个声子模式对热导率贡献的分析, 发现随着温度升高, 高频声子对于热导率的贡献率也逐渐变大, 结果和理论预测完全一致.Anharmonic lattice dynamics method is employed to investigate the phonon frequency and relaxation time without any fitting parameters. The phonon relaxation time is used in Boltzmann transport equation to predict the lattice thermal conductivity of solid argon between 10 K and 80 K, and the results agree very well with experimental data. The effects of calculation parameters on the prediction accuracy are also analyzed, including mesh size of the reciprocal lattice points, and the broadening factor of delta function. The contribution of each individual phonon mode to the thermal conductivity is investigated. It is found that higher frequency phonons contribute more to the thermal conductivity at higher temperature, which is consistent with previous theoretical results.
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Keywords:
- thermal conductivity /
- solid argon /
- anharmonic lattice dynamics /
- phonon
[1] Huang K, Han R Q 1988 Solid State Physics (Beijing: Higher Education Press) p78 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 (北京: 高等教育出版社) 第78页]
[2] Wu G Q, Kong X R, Sun Z W, Wang Y H 2006 Acta Phys. Sin. 55 1 (in Chinese) [吴国强, 孔宪仁, 孙兆伟, 王亚辉 2006 物理学报 55 1]
[3] Hou Q W, Cao B Y, Guo Z Y 2009 Acta Phys. Sin. 58 7809 (in Chinese) [侯泉文, 曹炳阳, 过增元 2009 物理学报 58 7809]
[4] Huang C L, Feng Y H, Zhang X X, Wang G, Li J 2011 Acta Phys. Sin. 60 114401 (in Chinese) [黄丛亮, 冯妍卉, 张欣欣, 王戈, 李静 2011 物理学报 60 114401]
[5] Martin R M 2004 Electronic Structure (Cambridge: Cambridge University Press) p373
[6] Esfarjani K, Chen G 2011 Phys. Rev. B 84 085204
[7] Broido D A, Malony M, Birner G, Mingo N, Stewart D A 2007 Appl. Phys. Lett. 91 231922
[8] Turney J E, Landry E S, McGaughey A J H, Amon C H 2009 Phys. Rev. B 79 064301
[9] Curtarolo S, Hart G L W, Nardelli M B, Mingo N, Sanvito S, Levy O 2013 Nat. Mater. 12 191
[10] Sun C Z, Lu W Q, Bai B F, Liu J 2012 J. Engin. Thermophys. 33 1908 (in Chinese) [孙成珍, 卢文强, 白博峰, 刘捷 2012 工程热物理学报 33 1908]
[11] Wang S A C, Liang X G 2010 Int. J. Thermophys. 31 1935
[12] McGaughey A J H, Kaviany M 2004 Int. J. Heat and Mass Transfer 47 1783
[13] Chen Y F, Li D Y, Lukes J R, Majumdar A 2004 J. Chem. Phys. 20 3841
[14] Bao H, Ruan X L, Kaviany M 2008 Phys. Rev. B 78 125417
[15] Qiu B, Bao H, Zhang G Q, Wu Y, Ruan X L 2012 Comput. Mater. Sci. 53 278
[16] Kaviany M 2008 Heat Transfer Physics (Cambridge: Cambridge University Press) p175
[17] Bao H, Qiu B, Zhang Y, Ruan X L 2012 J. Quant. Spectrosc. Radiat. Transfer 113 1683
[18] Turney J E 2009 Ph. D. Dissertation (Pittsburgh, Pennsylvania: Carnegie Mellon University)
[19] Christen D K, Pollack G L 1975 Phys. Rev. B 12 3380
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[1] Huang K, Han R Q 1988 Solid State Physics (Beijing: Higher Education Press) p78 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 (北京: 高等教育出版社) 第78页]
[2] Wu G Q, Kong X R, Sun Z W, Wang Y H 2006 Acta Phys. Sin. 55 1 (in Chinese) [吴国强, 孔宪仁, 孙兆伟, 王亚辉 2006 物理学报 55 1]
[3] Hou Q W, Cao B Y, Guo Z Y 2009 Acta Phys. Sin. 58 7809 (in Chinese) [侯泉文, 曹炳阳, 过增元 2009 物理学报 58 7809]
[4] Huang C L, Feng Y H, Zhang X X, Wang G, Li J 2011 Acta Phys. Sin. 60 114401 (in Chinese) [黄丛亮, 冯妍卉, 张欣欣, 王戈, 李静 2011 物理学报 60 114401]
[5] Martin R M 2004 Electronic Structure (Cambridge: Cambridge University Press) p373
[6] Esfarjani K, Chen G 2011 Phys. Rev. B 84 085204
[7] Broido D A, Malony M, Birner G, Mingo N, Stewart D A 2007 Appl. Phys. Lett. 91 231922
[8] Turney J E, Landry E S, McGaughey A J H, Amon C H 2009 Phys. Rev. B 79 064301
[9] Curtarolo S, Hart G L W, Nardelli M B, Mingo N, Sanvito S, Levy O 2013 Nat. Mater. 12 191
[10] Sun C Z, Lu W Q, Bai B F, Liu J 2012 J. Engin. Thermophys. 33 1908 (in Chinese) [孙成珍, 卢文强, 白博峰, 刘捷 2012 工程热物理学报 33 1908]
[11] Wang S A C, Liang X G 2010 Int. J. Thermophys. 31 1935
[12] McGaughey A J H, Kaviany M 2004 Int. J. Heat and Mass Transfer 47 1783
[13] Chen Y F, Li D Y, Lukes J R, Majumdar A 2004 J. Chem. Phys. 20 3841
[14] Bao H, Ruan X L, Kaviany M 2008 Phys. Rev. B 78 125417
[15] Qiu B, Bao H, Zhang G Q, Wu Y, Ruan X L 2012 Comput. Mater. Sci. 53 278
[16] Kaviany M 2008 Heat Transfer Physics (Cambridge: Cambridge University Press) p175
[17] Bao H, Qiu B, Zhang Y, Ruan X L 2012 J. Quant. Spectrosc. Radiat. Transfer 113 1683
[18] Turney J E 2009 Ph. D. Dissertation (Pittsburgh, Pennsylvania: Carnegie Mellon University)
[19] Christen D K, Pollack G L 1975 Phys. Rev. B 12 3380
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