Molecular Dynamics Simulations of Thermal Transport in Solid State Systems

Cappai, Antonio

First

Methodology

;Melis, Claudio

Second

Conceptualization

;Colombo, Luciano

Penultimate

Conceptualization

;Dettori, Riccardo

Last

Methodology

2023-01-01

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Abstract

In this chapter, we provide a synoptic review of the theoretical/computational approaches currently used to characterize thermal transport at the nanoscale, a topic of paramount importance for several applications and technological thermal management requirements. We focus in particular on the description of the atomistic techniques based on equilibrium (EMD), non-equilibrium (NEMD), and approach to equilibrium (AEMD) molecular dynamics (MD), which allow to efficiently describe relatively large and structurally complex systems with a reduced computational cost as compared to fully "ab-initio" techniques. We describe the theoretical background for each simulation strategy, as well as their implementation in state-of-the-art MD codes by underlying their intrinsic limitations and providing strategies to control some of them. We finally perform a series of benchmark calculations on bulk crystalline silicon by showing that the estimated thermal conductivity is weakly dependent on the specific strategy actually employed, while the overall computational cost is largely dependent on it.