Thermal Stability of Diamond-Like Carbon Nanothreads

TL;DR

This study investigates the thermal stability and fracture processes of diamond-like carbon nanothreads using molecular dynamics, providing insights into desorption kinetics and mechanical properties at high temperatures.

Contribution

It offers the first detailed analysis of thermally activated fracture and hydrogen desorption in carbon nanothreads, including activation energy and mechanical stiffness calculations.

Findings

Desorption time varies with temperature in the 1700-2800 K range.

Activation energy and frequency factor for desorption are determined.

Mechanical stiffness of nanothreads is quantified.

Abstract

The thermally activated fracture processes in the carbon backbone of diamond-like carbon nanothreads and the hydrogen desorption from them has been studied by the molecular dynamics method. Specifically, the temperature dependence of the characteristic desorption time at T = 1700-2800 K has been determined. The activation energy and frequency factor in the Arrhenius formula for the desorption rate are found. This allows estimating the desorption time at any temperature. The mechanical stiffness of nanothreads is calculated.