Local structure of Amorphous carbon investigated by X-ray total scattering and RMC modeling

Area of Science:

• Materials Science
• Condensed Matter Physics

Background:

• Amorphous carbon is a material with significant potential for energy storage applications.
• Understanding the atomic structure and connectivity of amorphous carbon is crucial for optimizing its performance.

Purpose of the Study:

• To investigate the structural differences in amorphous carbon treated at varying heat temperatures.
• To correlate atomic connectivity and topological features with heat treatment.

Main Methods:

• X-ray total scattering measurements were conducted on amorphous carbon samples.
• Reverse Monte Carlo (RMC) modeling was employed to analyze atomic structures.
• Persistent homology (PH), a form of topological data analysis, was utilized.

Main Results:

• Higher heat treatment temperatures led to increased connectivity between carbon atoms.
• Analysis of nearest-neighbor atoms and angular histograms revealed structural changes.
• Persistent homology provided quantitative insights into ring structures and atomic connectivity.

Conclusions:

• Heat treatment significantly influences the atomic connectivity and topological characteristics of amorphous carbon.
• The findings suggest that amorphous carbon's suitability for energy storage can be tuned via heat treatment.
• Topological data analysis offers a powerful method for characterizing disordered materials.