# Thermal conductivity of strained silicon: molecular dynamics insight and kinetic theory approach

## TL;DR

This study combines molecular dynamics and kinetic theory to analyze how tensile and compression strains influence silicon's thermal conductivity, providing insights into phonon behavior under various conditions.

## Contribution

It introduces a comprehensive approach using multiple interatomic potentials and kinetic theory to understand strain effects on silicon's thermal conductivity.

## Key findings

- Thermal conductivity varies significantly with strain and temperature.
- Different interatomic potentials yield consistent trends in thermal conductivity.
- Kinetic theory calculations align well with molecular dynamics results.

## Abstract

In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic potentials. More specifically, we tested Stillinger-Weber, Tersoff, Environment-Dependent Interatomic Potential and Modified Embedded Atom Method potentials for the description of silicon atom motion under different strain and temperature conditions. Additionally, we extracted phonon density of states and dispersion curves from molecular dynamics simulations. These data were used for direct calculations of thermal conductivity considering the kinetic theory approach. Comparison of molecular dynamics and kinetic theory simulations results as a function of strain and temperature allowed us to investigate the different factors affecting the thermal conductivity of strained silicon.