Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from {\it ab initio} calculation

TL;DR

This study predicts exceptionally high thermal conductivity and mechanical strength in polyethylene chains using ab initio calculations, indicating potential for advanced material applications.

Contribution

It provides the first ab initio predictions of polyethylene's thermal and mechanical limits, revealing values surpassing typical polymers.

Findings

Thermal conductivity up to 310 W/K/m in 100 nm polyethylene chains.

Young's modulus as high as 374.5 GPa.

Polyethylene can sustain approximately 33% strain before phase transition.

Abstract

The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the {\it ab initio} calculation and applying the quantum mechanical non-equilibrium Green's function approach. Specially, there are two main findings from our calculation: (1). the thermal conductivity can reach a high value of 310 W/K/m in a 100 nm polyethylene chain at room temperature; (2). the Young's modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain $32.85% \pm 0.05%$ (ultimate) strain before undergoing structural phase transition into gaseous ethylene.