Unphysical nucleation of diamond in the extended cutoff Tersoff potential
In simulations of carbon materials it is common practice to view the coefficients of the cutoff function as free parameters which can be optimised according to the system of interest. This work examines a common modification to the widely used Tersoff potential in which the coefficient of the upper...
| Main Authors: | , , , |
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| Format: | Journal Article |
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Taylor & Francis
2018
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| Online Access: | http://purl.org/au-research/grants/arc/DP150103487 http://hdl.handle.net/20.500.11937/55118 |
| _version_ | 1848759539502940160 |
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| author | Aghajamali, Alireza de Tomas, Carla Suarez-Martinez, Irene Marks, Nigel |
| author_facet | Aghajamali, Alireza de Tomas, Carla Suarez-Martinez, Irene Marks, Nigel |
| author_sort | Aghajamali, Alireza |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | In simulations of carbon materials it is common practice to view the coefficients of the cutoff function as free parameters which can be optimised according to the system of interest. This work examines a common modification to the widely used Tersoff potential in which the coefficient of the upper cutoff is increased to improve the properties of amorphous carbon. Using molecular dynamics simulations, we show that this so-called extended cutoff Tersoff model leads to nucleation of diamond nanocrystals during annealing of amorphous carbon. By varying the density of the system, and examining the radial distribution function in conjunction with the modified cutoff function, we demonstrate that this behaviour is unphysical, and does not represent a new pathway for synthesising diamond. Viewed from a broader perspective, this observation provides a cautionary tale against altering the parameters of empirical potentials without fully considering the wider implications. |
| first_indexed | 2025-11-14T10:01:29Z |
| format | Journal Article |
| id | curtin-20.500.11937-55118 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:01:29Z |
| publishDate | 2018 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-551182023-06-07T08:21:45Z Unphysical nucleation of diamond in the extended cutoff Tersoff potential Aghajamali, Alireza de Tomas, Carla Suarez-Martinez, Irene Marks, Nigel In simulations of carbon materials it is common practice to view the coefficients of the cutoff function as free parameters which can be optimised according to the system of interest. This work examines a common modification to the widely used Tersoff potential in which the coefficient of the upper cutoff is increased to improve the properties of amorphous carbon. Using molecular dynamics simulations, we show that this so-called extended cutoff Tersoff model leads to nucleation of diamond nanocrystals during annealing of amorphous carbon. By varying the density of the system, and examining the radial distribution function in conjunction with the modified cutoff function, we demonstrate that this behaviour is unphysical, and does not represent a new pathway for synthesising diamond. Viewed from a broader perspective, this observation provides a cautionary tale against altering the parameters of empirical potentials without fully considering the wider implications. 2018 Journal Article http://hdl.handle.net/20.500.11937/55118 10.1080/08927022.2017.1355555 http://purl.org/au-research/grants/arc/DP150103487 http://purl.org/au-research/grants/arc/FT140100191 Taylor & Francis fulltext |
| spellingShingle | Aghajamali, Alireza de Tomas, Carla Suarez-Martinez, Irene Marks, Nigel Unphysical nucleation of diamond in the extended cutoff Tersoff potential |
| title | Unphysical nucleation of diamond in the extended cutoff Tersoff potential |
| title_full | Unphysical nucleation of diamond in the extended cutoff Tersoff potential |
| title_fullStr | Unphysical nucleation of diamond in the extended cutoff Tersoff potential |
| title_full_unstemmed | Unphysical nucleation of diamond in the extended cutoff Tersoff potential |
| title_short | Unphysical nucleation of diamond in the extended cutoff Tersoff potential |
| title_sort | unphysical nucleation of diamond in the extended cutoff tersoff potential |
| url | http://purl.org/au-research/grants/arc/DP150103487 http://purl.org/au-research/grants/arc/DP150103487 http://hdl.handle.net/20.500.11937/55118 |