用非平衡分子动力学模拟温度对硅锗方纳米线导热系数的影响

Priyanka P. Jadhav, T. Dongale, R. Vhatkar
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摘要

随着技术的进步,硅锗纳米线在纳米电子学和光电子学领域有着广泛的应用。如今,计算材料科学正在发展,因为计算机模拟是一种工具,可以在原子或分子水平上深入了解材料的特性,用于预测和/或验证实验。这被认为是理论与实验之间的桥梁。本文采用非平衡分子动力学模拟方法模拟了模拟长度为97.74°的硅锗方纳米线。使用的经验原子间势是斯蒂林格·韦伯势。对于正则系综,研究了温度对硅锗方纳米线导热系数的影响。随着技术的进步,硅锗纳米线在纳米电子学和光电子学领域有着广泛的应用。如今,计算材料科学正在发展,因为计算机模拟是一种工具,可以在原子或分子水平上深入了解材料的特性,用于预测和/或验证实验。这被认为是理论与实验之间的桥梁。本文采用非平衡分子动力学模拟方法模拟了模拟长度为97.74°的硅锗方纳米线。使用的经验原子间势是斯蒂林格·韦伯势。对于正则系综,研究了温度对硅锗方纳米线导热系数的影响。
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Effect of temperature on thermal conductivity of silicon germanium square nanowire using nonequilibrium molecular dynamics simulation
Silicon germanium nanowire has varieties of applications in nanoelectronics and optoelectronics due to technological advances. Nowadays, Computational Material Science is evolving because computer simulation is a tool to get insight about the properties of materials at atomic or molecular level which is used to predict and/or verify experiments. This is considered as a bridge between theory and experiment. In this paper, silicon germanium square nanowire having simulation length of 97.74 A° is simulated by Nonequilibrium molecular dynamics simulation. Empirical interatomic potential used is Stillinger Weber potential. For canonical ensemble, effect of temperatures on thermal conductivity of silicon germanium square nanowire is studied.Silicon germanium nanowire has varieties of applications in nanoelectronics and optoelectronics due to technological advances. Nowadays, Computational Material Science is evolving because computer simulation is a tool to get insight about the properties of materials at atomic or molecular level which is used to predict and/or verify experiments. This is considered as a bridge between theory and experiment. In this paper, silicon germanium square nanowire having simulation length of 97.74 A° is simulated by Nonequilibrium molecular dynamics simulation. Empirical interatomic potential used is Stillinger Weber potential. For canonical ensemble, effect of temperatures on thermal conductivity of silicon germanium square nanowire is studied.
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