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Variable charge many-body interatomic potentials

Published online by Cambridge University Press:  09 May 2012

Yun Kyung Shin ,
Tzu-Ray Shan ,
Tao Liang ,
Mark J. Noordhoek ,
Susan B. Sinnott ,
Adri C.T. van Duin  and
Simon R. Phillpot
Yun Kyung Shin
Affiliation:
Department of Mechanical and Nuclear Engineering, Pennsylvania State University; yks2@psu.edu
Tzu-Ray Shan
Affiliation:
Sandia National Laboratories, Albuquerque, NM; tnshan@sandia.gov
Tao Liang
Affiliation:
Department of Materials Science and Engineering, University of Florida; liang75@ufl.edu
Mark J. Noordhoek
Affiliation:
Department of Materials Science and Engineering, University of Florida; mjnoord@gmail.com
Susan B. Sinnott
Affiliation:
Department of Materials Science and Engineering, University of Florida; ssinn@mse.ufl.edu
Adri C.T. van Duin
Affiliation:
Department of Mechanical and Nuclear Engineering, Pennsylvania State University; acv13@psu.edu
Simon R. Phillpot
Affiliation:
Department of Materials Science and Engineering, University of Florida; sphil@mse.ufl.edu
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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.

Keywords

Chemical reactionsimulationceramicmetaldielectric
Type
Research Article
Information
MRS Bulletin , Volume 37 , Issue 5: Three decades of many-body potentials in materials research , May 2012 , pp. 504 - 512
Copyright
Copyright © Materials Research Society 2012

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