Graphitization of amorphous carbons: A comparative study of interatomic potentials

• Published in: Carbon (New York) Vol. 109; pp. 681 - 693
• Main Authors: de Tomas, Carla, Suarez-Martinez, Irene, Marks, Nigel A.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.11.2016
• ISSN: 0008-6223; 1873-3891
• DOI: 10.1016/j.carbon.2016.08.024

We perform a comparative study of six common carbon interatomic potentials: Tersoff, REBO-II, ReaxFF, EDIP, LCBOP-I and COMB3. To ensure fair comparison, all the potentials are used as implemented in the molecular dynamics package LAMMPS. Using the liquid quenching method we generate amorphous carbons at different densities, and subsequently anneal at high temperature. The amorphous carbon system provides a critical test of the transferability of the potential, while the annealing simulations illustrate the graphitization process and test bond-making and -breaking. A wide spread of behavior is seen across the six potentials, with quantities such as sp2 fraction, radial distribution function, morphology, ring statistics, and 002 reflection intensity differing considerably. While none of the potentials is perfect, some perform particularly poorly. The lack of transferability can be traced to the details of the functional form, suggesting future directions in the development of carbon potentials.