Energetics and stability of nanostructured amorphous carbon

TL;DR

This study uses Monte Carlo and ab initio methods to explore the energetics and stability of nanostructured amorphous carbon, revealing how nanocrystal interactions influence phase stability.

Contribution

It provides new insights into the stability of various carbon phases within amorphous matrices based on computational simulations.

Findings

Diamonds are stable in matrices with >60% sp^3 bonding.

Schwarzites are stable in low-coordinated networks.

Other sp^2 structures are metastable.

Abstract

Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is shown to determine in a large degree the stability and the relative energy differences among carbon phases. Diamonds are stable structures in matrices with sp^3 fraction over 60%. Schwarzites are stable in low-coordinated networks. Other sp^2-bonded structures are metastable.