Molecular dynamics simulations of thermal transport in metals using a two-temperature model

IF 2.5 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
B. Baer, D. G. Walker
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引用次数: 0

Abstract

Context

In classical molecular dynamics, thermal transport via electrons is typically non-existent. Therefore, thermal property determination in metals or material systems that include metals is inaccessible. We have developed a two-temperature model for use with non-equilibrium molecular dynamics to predict thermal interface resistance across metal–metal and metal–insulator interfaces. Using LAMMPS and a modified module for the diffusion of thermal energy via electrons, we systematically examine the effects of including a second transport pathway through material systems. We found that inclusion of an electronic transport pathway reduces the phonon-only thermal conductivity because of electron–phonon scattering. Moreover, the presence of electrons eliminates temperature jumps at the boundary but still admits interface resistance, which is reduced in some cases by an order of magnitude.

Method

We developed a module for LAMMPS that estimates thermal transport via the diffusion equation with a specified electron thermal conductivity. The electronic energy is transferred to/from the atomic system using velocity rescaling with appropriate momentum perturbation. The atomistic motion is governed by the NiU3-EAM potential.

Abstract Image

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用双温度模型模拟金属中热输运的分子动力学。
背景:在经典分子动力学中,通常不存在通过电子的热传递。因此,测定金属或含金属的材料系统的热性能是不可能的。我们开发了一个双温度模型,用于非平衡分子动力学来预测金属-金属和金属-绝缘体界面的热界面电阻。利用LAMMPS和一个改进的模块用于热能通过电子的扩散,我们系统地研究了在材料系统中加入第二传输途径的影响。我们发现,由于电子-声子散射,电子输运路径的包含降低了仅声子的热导率。此外,电子的存在消除了边界处的温度跳跃,但仍然存在界面电阻,在某些情况下,界面电阻降低了一个数量级。方法:我们为LAMMPS开发了一个模块,通过具有特定电子导热系数的扩散方程来估计热输运。利用速度重标和适当的动量扰动将电子能量从原子系统传递到原子系统。原子运动由NiU3-EAM势控制。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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