Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene
Application of the fourth moment approximation (FMA) to the local density of states within a tight binding description to build a reactive, interatomic interaction potential for use in large scale molecular simulations, is a logical and significant step forward to improve the second moment approxima...
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/69609 https://orcid.org/0000-0001-5559-4190 |
| _version_ | 1826215196911206400 |
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| author | Los, J. H. Bichara, Christophe Pellenq, Roland J. -M. |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Los, J. H. Bichara, Christophe Pellenq, Roland J. -M. |
| author_sort | Los, J. H. |
| collection | MIT |
| description | Application of the fourth moment approximation (FMA) to the local density of states within a tight binding description to build a reactive, interatomic interaction potential for use in large scale molecular simulations, is a logical and significant step forward to improve the second moment approximation, standing at the basis of several, widely used (semi-)empirical interatomic interaction models. In this paper we present a sufficiently detailed description of the FMA and its technical implications, containing the essential elements for an efficient implementation in a simulation code. Using a recent, existing FMA-based model for C-Ni systems, we investigated the size dependence of the diffusion of a liquid Ni cluster on a graphene sheet and find a power law dependence of the diffusion constant on the cluster size (number of cluster atoms) with an exponent very close to −2/3, equal to a previously found exponent for the relatively fast diffusion of solid clusters on a substrate with incommensurate lattice matching. The cluster diffusion exponent gives rise to a specific contribution to the cluster growth law, which is due to cluster coalescence. This is confirmed by a simulation for Ni cluster growth on graphene, which shows that cluster coalescence dominates the initial stage of growth, overruling Oswald ripening. |
| first_indexed | 2024-09-23T16:18:45Z |
| format | Article |
| id | mit-1721.1/69609 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T16:18:45Z |
| publishDate | 2012 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/696092022-10-02T07:39:09Z Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene Los, J. H. Bichara, Christophe Pellenq, Roland J. -M. Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Pellenq, Roland J. -M. Pellenq, Roland J. -M. Application of the fourth moment approximation (FMA) to the local density of states within a tight binding description to build a reactive, interatomic interaction potential for use in large scale molecular simulations, is a logical and significant step forward to improve the second moment approximation, standing at the basis of several, widely used (semi-)empirical interatomic interaction models. In this paper we present a sufficiently detailed description of the FMA and its technical implications, containing the essential elements for an efficient implementation in a simulation code. Using a recent, existing FMA-based model for C-Ni systems, we investigated the size dependence of the diffusion of a liquid Ni cluster on a graphene sheet and find a power law dependence of the diffusion constant on the cluster size (number of cluster atoms) with an exponent very close to −2/3, equal to a previously found exponent for the relatively fast diffusion of solid clusters on a substrate with incommensurate lattice matching. The cluster diffusion exponent gives rise to a specific contribution to the cluster growth law, which is due to cluster coalescence. This is confirmed by a simulation for Ni cluster growth on graphene, which shows that cluster coalescence dominates the initial stage of growth, overruling Oswald ripening. 2012-03-08T19:57:18Z 2012-03-08T19:57:18Z 2011-08 2011-05 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/69609 Los, J., C. Bichara, and R. J. M. Pellenq. “Tight Binding Within the Fourth Moment Approximation: Efficient Implementation and Application to Liquid Ni Droplet Diffusion on Graphene.” Physical Review B 84.8 (2011): [12 pages]. ©2011 American Physical Society. https://orcid.org/0000-0001-5559-4190 en_US http://dx.doi.org/10.1103/PhysRevB.84.085455 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Los, J. H. Bichara, Christophe Pellenq, Roland J. -M. Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene |
| title | Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene |
| title_full | Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene |
| title_fullStr | Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene |
| title_full_unstemmed | Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene |
| title_short | Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene |
| title_sort | tight binding within the fourth moment approximation efficient implementation and application to liquid ni droplet diffusion on graphene |
| url | http://hdl.handle.net/1721.1/69609 https://orcid.org/0000-0001-5559-4190 |
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