JSME International Journal Series A Solid Mechanics and Material Engineering
Online ISSN : 1347-5363
Print ISSN : 1344-7912
ISSN-L : 1344-7912
Computational Mechanics
Parameter Optimization of Tersoff Interatomic Potentials Using a Genetic Algorithm
Yoko SAITONaoya SASAKIHiroshi MORIYAAkiko KAGATSUMEShingo NORO
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2001 Volume 44 Issue 2 Pages 207-213

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Abstract

A method that gives the parameters of advanced Tersoff interatomic potentials for describing nonequilibrium atomic structures has been developed. This method uses a genetic algorithm to optimize the Tersoff potential parameters fitted to first-principles-calculated cohesive energies of various carbon systems, including bulk systems with atomic defects and amorphous, surface, or cluster systems under stress. These optimized parameters converge towards a set of Tersoff potential parameters that well describes not only crystals but also amorphous systems.

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© 2001 by The Japan Society of Mechanical Engineers
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