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dc.contributor.authorde Tomas, Carla
dc.contributor.authorSuarez-Martinez, Irene
dc.contributor.authorMarks, Nigel
dc.date.accessioned2017-01-30T12:23:14Z
dc.date.available2017-01-30T12:23:14Z
dc.date.created2016-09-19T02:14:07Z
dc.date.issued2016
dc.identifier.citationde Tomas, C. and Suarez-Martinez, I. and Marks, N. 2016. Graphitization of amorphous carbons: A comparative study of interatomic potentials. Carbon. 109: pp. 681-693.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/21109
dc.identifier.doi10.1016/j.carbon.2016.08.024
dc.description.abstract

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.

dc.publisherPergamon
dc.titleGraphitization of amorphous carbons: A comparative study of interatomic potentials
dc.typeJournal Article
dcterms.source.volume109
dcterms.source.startPage681
dcterms.source.endPage693
dcterms.source.issn0008-6223
dcterms.source.titleCarbon
curtin.departmentDepartment of Physics and Astronomy
curtin.accessStatusOpen access


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