Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC

TL;DR

This study combines advanced simulation techniques to analyze the migration, rotation, and stability of a carbon tri-interstitial cluster in cubic SiC, providing insights into its kinetic properties and a methodology for defect investigation.

Contribution

It introduces a combined simulation approach to explore defect dynamics in SiC, revealing detailed migration paths and energy barriers for the carbon tri-interstitial cluster.

Findings

Identified lowest energy migration and rotation paths.

Quantified energy barriers for cluster mobility and dissociation.

Provided insights into cluster stability at high temperatures.

Abstract

Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable carbon tri-interstitial cluster in cubic SiC. Our research reveals paths with the lowest energy barriers to migration, rotation, and dissociation of the most stable cluster. The kinetic properties of the most stable cluster, including its mobility, rotation behavior at different temperatures and stability against high temperature annealing, are discussed based on the calculated transition barriers. In addition to fundamental insights, our study provides a methodology for investigation of other extended defects in a technologically important material.