Variable charge many-body interatomic potentials

Yun Kyung Shin, Tzu Ray Shan, Tao Liang, Mark J. Noordhoek, Susan B. Sinnott, Adri C.T. Van Duin, Simon R. Phillpot

Research output: Contribution to journalArticle

42 Scopus citations

Abstract

Recent developments in reactive potentials for the simulation of complex bonding and complex chemistry are reviewed. In particular, the reactive force field and charged optimized many-body methods are two paradigms that enable atoms to autonomously determine their charge state and the nature of their local bonding environments. The capabilities of these methods are illustrated by examples involving ionic-covalent systems, a metal-covalent system, a high-k dielectric gate stack, and the interaction of water with an oxide. Prospects for future development and applications are also discussed.

Original languageEnglish (US)
Pages (from-to)504-512
Number of pages9
JournalMRS Bulletin
Volume37
Issue number5
DOIs
StatePublished - May 1 2012

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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