Graphitization of amorphous carbons: A comparative study of interatomic potentials
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 carbo...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
Pergamon
2016
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| Online Access: | http://purl.org/au-research/grants/arc/DP150103487 http://hdl.handle.net/20.500.11937/21109 |
| _version_ | 1848750498784477184 |
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| author | de Tomas, Carla Suarez-Martinez, Irene Marks, Nigel |
| author_facet | de Tomas, Carla Suarez-Martinez, Irene Marks, Nigel |
| author_sort | de Tomas, Carla |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T07:37:48Z |
| format | Journal Article |
| id | curtin-20.500.11937-21109 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:37:48Z |
| publishDate | 2016 |
| publisher | Pergamon |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-211092022-10-26T07:27:26Z Graphitization of amorphous carbons: A comparative study of interatomic potentials de Tomas, Carla Suarez-Martinez, Irene Marks, Nigel 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. 2016 Journal Article http://hdl.handle.net/20.500.11937/21109 10.1016/j.carbon.2016.08.024 http://purl.org/au-research/grants/arc/DP150103487 http://purl.org/au-research/grants/arc/FT140100191 Pergamon fulltext |
| spellingShingle | de Tomas, Carla Suarez-Martinez, Irene Marks, Nigel Graphitization of amorphous carbons: A comparative study of interatomic potentials |
| title | Graphitization of amorphous carbons: A comparative study of interatomic potentials |
| title_full | Graphitization of amorphous carbons: A comparative study of interatomic potentials |
| title_fullStr | Graphitization of amorphous carbons: A comparative study of interatomic potentials |
| title_full_unstemmed | Graphitization of amorphous carbons: A comparative study of interatomic potentials |
| title_short | Graphitization of amorphous carbons: A comparative study of interatomic potentials |
| title_sort | graphitization of amorphous carbons: a comparative study of interatomic potentials |
| url | http://purl.org/au-research/grants/arc/DP150103487 http://purl.org/au-research/grants/arc/DP150103487 http://hdl.handle.net/20.500.11937/21109 |