Related Experiment Video
Updated: Sep 8, 2025

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Molecular dynamics simulations of thermal transport in metals using a two-temperature model
B Baer1, D G Walker2
1Interdisciplinary Materials Science, Vanderbilt University, Nashville, TN, USA. bradly.b.baer@vanderbilt.edu.
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.
More Related Videos
Related Concept Videos
Theory of Metallic Conduction
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
Mechanisms of Heat Transfer II
Current Density
Mechanisms of Heat Transfer I
Mechanisms of Heat Transfer
Conduction, accounting for approximately 3% of body heat loss at rest, is the process of exchanging heat between molecules of two materials in direct contact. This can result in both heat loss and gain. For instance, when the body is submerged in water, which conducts heat 20 times more effectively than air, it can either lose or gain significant...
Thermal Sigmatropic Reactions: Overview
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...

