A modified embedded atom method interatomic potential for carbon
SCIE
SCOPUS
- Title
- A modified embedded atom method interatomic potential for carbon
- Authors
- Lee, BJ; Lee, JW
- Date Issued
- 2005-03
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Abstract
- A semi-empirical interatomic potential for carbon has been developed, based on the modified embedded atom method formalism. The potential describes the structural properties of various polytypes of carbon, elastic, defect and surface properties of diamonds as satisfactorily as the well-known Tersoff potential. Combined with the Lennard-Jones potential, it can also reproduce the physical properties of graphite and amorphous carbon reasonably well. The applicability of the present potential to atomistic approaches on carbon nanotubes and fullerenes is also shown. The potential has the same formalism as previously developed MEAM potentials for bcc, fcc and hcp elements, and can be easily extended to describe various metal-carbon alloy systems. (c) 2005 Elsevier Ltd. All rights reserved.
- Keywords
- semi-empirical interatomic potential; modified embedded atom method; carbon; diamond; graphite; AMORPHOUS-CARBON; ELECTRONIC-PROPERTIES; MOLECULAR-DYNAMICS; STRUCTURAL-PROPERTIES; ELASTIC-CONSTANTS; SELF-DIFFUSION; DIAMOND; GRAPHITE; ENERGETICS; NANOTUBES
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/108130
- DOI
- 10.1016/j.calphad.2005.02.003
- ISSN
- 0364-5916
- Article Type
- Article
- Citation
- CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, vol. 29, no. 1, page. 7 - 16, 2005-03
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