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首页> 外文期刊>Japanese Journal of Applied Physics. Part 1, Regular Papers, Brief Communications & Review Papers >Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration
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Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration

机译：基于电子传导和晶格振动效应的热导率预测模拟器的开发

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Estimation of the thermal conductivity for nano-materials based on quantum chemical methodologies provides important information for the development process of nano-scale devices, particularly those including impurities, defects, surfaces, and hetero-interfaces. Existing quantum mechanics-based methods for theoretically estimating the thermal conductivity of nano-materials are characterized by huge computational costs, which often prevent their applications to complex systems. Recently we have succeeded in the development of our original tight-binding quantum chemical molecular dynamics program "Colors", which is able to realize calculations over 5000 times faster than conventional first principles molecular dynamics methods. Furthermore, based on a method that embeds "Colors" within a Monte Carlo paradigm we are able to compute values corresponding to carrier mobility, enabling thus the computation of electrical conductivity for different materials. Based on this system, in the present work, we describe a further development directed to the realization of two systems for thermal conductivity prediction. These systems of thermal conductivity prediction are based on two kinds of evaluation methods ⅰ) the estimation of the lattice vibration effect using classical molecular dynamics simulations and, ⅱ) the conduction electron effect using the Wiedemann-Frantz law which is the basis of our recently proposed method for electrical conductivity prediction based on "Colors". We have applied the methodology to evaluate the lattice vibration effect in amorphous SiO_2, bolosilicate glass, cubic-ZrO_2, and diamond while the electron conduction effect has been evaluated for metallic Ti, Sn.
机译：基于量子化学方法的纳米材料导热系数的估算为纳米器件的开发过程提供了重要信息，特别是那些包含杂质，缺陷，表面和异质界面的器件。现有的基于量子力学的理论上估计纳米材料热导率的方法的特点是计算量巨大，这常常阻止了它们在复杂系统中的应用。最近，我们已经成功开发了原始的紧密结合量子化学分子动力学程序“ Colors”，该程序能够比传统的第一原理分子动力学方法快5000倍的计算速度。此外，基于一种在“蒙特卡洛”范例中嵌入“颜色”的方法，我们能够计算与载流子迁移率相对应的值，从而能够计算出不同材料的电导率。基于该系统，在当前工作中，我们描述了针对两个导热系数预测系统的实现的进一步发展。这些热导率预测系统基于两种评估方法ⅰ）使用经典分子动力学模拟估算晶格振动效应，以及ⅱ）使用Wiedemann-Frantz定律作为传导电子效应，这是我们最近提出的基础“颜色”的电导率预测方法。我们已经应用该方法来评估非晶态SiO_2，硼硅酸盐玻璃，立方ZrO_2和金刚石中的晶格振动效应，同时评估了金属Ti，Sn的电子传导效应。

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