A modified embedded atom method interatomic potential for carbon

2019-09-14 02:10:46

Embedded carbon potential properties Interatomic

责任者: Lee, Byeong-Joo;Lee, Jin Wook 单位: Department of Materials Science and Engineering, Pohang University of Science and Technology, Pohang 790-784, South Korea 来源出处: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2005,29(1):7-16 摘要: 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. © 2005 Elsevier Ltd. All rights reserved. 关键词: Carbon;Alloys;Crystal atomic structure;Embedded systems;Atoms;Graphite;Surface properties;Diamonds;Semi-empirical interatomic potential;Modified embedded atom method;Carbon alloy systems;Tersoff potential