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A modified embedded atom method interatomic potential for carbon SCIE SCOPUS

Title
A modified embedded atom method interatomic potential for carbon
Authors
Lee, BJLee, 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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이병주LEE, BYEONG JOO
Dept of Materials Science & Enginrg
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