Interatomic Potential models for ionic systems - an overview

Title
Interatomic Potential models for ionic systems - an overview
Authors
이병주이광렬
Keywords
ionic system; interatomic potential; Molecular dynamics; ionic bond; covalent bond; metallic bond; atomistic simulation
Issue Date
2011-06
Publisher
대한금속 . 재료학회지; Journal of the Korean Institute of Metals and Materials
Citation
VOL 49, NO 6, 425-439
Abstract
A review of the development history of interatomic potential models for ionic materials was carried out paying attention to the way of future development of an interatomic potential model that can cover ionic, covalent and metallic bonding materials simultaneously. Earlier pair potential models based on fixed point charges with and without considering the electronic polarization effect were found to satisfactorily describe the fundamental physical properties of crystalline oxides (Ti oxides, SiO2, for example) and their polymorphs, However, pair potential models are limited in dealing with pure elements such as Ti or Si. Another limitation of the fixed point charge model is that it cannot describe the charge variation on individual atoms depending on the local atomic environment. Those limitations lead to the development of many-body potential models (EAM or Tersoff), a charge equilibration (Qeq) model, and a combination of a many-body potential model and the Qeq model. EAM+Qeq can be applied to metal oxides, while Tersoff+Qeq can be applied to Si oxides. As a means to describe reactions between Si oxides and metallic elements, the combination of 2NN MEAM that can describe both covalent and metallic elements and the Qeq model is proposed.
URI
http://pubs.kist.re.kr/handle/201004/40012
ISSN
1738-8228
Appears in Collections:
KIST Publication > ETC
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