Metaheuristic ab initio optimum search for doping effects in nanocarbons

Kenji Tsuruta, Keiichi Mitani, Md Abdullah Al Asad, Yuta Nishina, Kazuma Gotoh, Atsushi Ishikawa

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We have developed a combined approach of metaheuristic optimization algorithms (MOA), such as the genetic algorithm, with an ab-initio materials simulation engine. Concurrent run of the ab-initio calculations with each different parameter set selected by the MOA searches the optimum condition within a given input-parameter space. Using this methodology, the optimum dopant and its position/structure at a graphene edge are found to be a multiple N-atoms doping at graphitic sites, which predicts to lead to better charging/discharging performance when it is used as an anode material of Li-ion battery.

Original languageEnglish
Title of host publicationTHERMEC 2018
EditorsR. Shabadi, Mihail Ionescu, M. Jeandin, C. Richard, Tara Chandra
PublisherTrans Tech Publications Ltd
Pages2356-2359
Number of pages4
ISBN (Print)9783035712087
DOIs
Publication statusPublished - Jan 1 2018
Event10th International Conference on Processing and Manufacturing of Advanced Materials, 2018 - Paris, France
Duration: Jul 9 2018Jul 13 2018

Publication series

NameMaterials Science Forum
Volume941 MSF
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Conference

Conference10th International Conference on Processing and Manufacturing of Advanced Materials, 2018
CountryFrance
CityParis
Period7/9/187/13/18

Keywords

  • Ab-initio simulation
  • Doping effect
  • Genetic algorithm
  • Lithium-ion battery
  • Nano-carbon

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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  • Cite this

    Tsuruta, K., Mitani, K., Asad, M. A. A., Nishina, Y., Gotoh, K., & Ishikawa, A. (2018). Metaheuristic ab initio optimum search for doping effects in nanocarbons. In R. Shabadi, M. Ionescu, M. Jeandin, C. Richard, & T. Chandra (Eds.), THERMEC 2018 (pp. 2356-2359). (Materials Science Forum; Vol. 941 MSF). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/MSF.941.2356