Lee, Byeong-Joo Lee, Kwang-Ryeol 2024-01-20T17:01:21Z 2024-01-20T17:01:21Z 2021-09-05 2011-06 1738-8228 https://pubs.kist.re.kr/handle/201004/130289 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. Korean KOREAN INST METALS MATERIALS EMBEDDED-ATOM-METHOD MOLECULAR-DYNAMICS SIMULATIONS REACTIVE FORCE-FIELD ELECTRONEGATIVITY EQUALIZATION UNIVERSAL FEATURES ENERGY SILICON SURFACES STATE HYDROCARBONS Interatomic Potential Models for Ionic Systems - An Overview Article 10.3365/KJMM.2011.49.6.425 1 KOREAN JOURNAL OF METALS AND MATERIALS, v.49, no.6, pp.425 - 439 KOREAN JOURNAL OF METALS AND MATERIALS 49 6 425 439 scie scopus kci 000292075500001 2-s2.0-79959999332 Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Materials Science Metallurgy & Metallurgical Engineering Review EMBEDDED-ATOM-METHOD MOLECULAR-DYNAMICS SIMULATIONS REACTIVE FORCE-FIELD ELECTRONEGATIVITY EQUALIZATION UNIVERSAL FEATURES ENERGY SILICON SURFACES STATE HYDROCARBONS interatomic potential ionic bond covalent bond metallic bond atomistic simulation