# Structural and elastic properties of amorphous carbon from simulated quenching at low rates

## TL;DR

This study uses molecular dynamics simulations to generate and analyze amorphous carbon structures, revealing universal relationships between hybridization, density, and elastic properties despite variations in structure and cohesive energy.

## Contribution

It introduces a method to produce amorphous carbon models with varying densities and morphologies using low-rate quenching and analyzes their structural and elastic properties.

## Key findings

- Universal relationship between hybridization, bulk modulus, and density.
- Differences in cohesive energy linked to bond-angle distributions.
- Structures show potential variations in thermal stability.

## Abstract

We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning interatomic potentials. By varying volume and quench rate we generate structures with a range of density and amorphous morphologies. We find that all a-C samples show a universal relationship between hybridization, bulk modulus and density despite having distinct cohesive energies. Differences in cohesive energy are traced back to slight changes in the distribution of bond-angles that will likely affect thermal stability of these structures.

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Source: https://tomesphere.com/paper/1907.05032