DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, BJ | - |
dc.contributor.author | Lee, KR | - |
dc.date.accessioned | 2016-03-31T09:28:56Z | - |
dc.date.available | 2016-03-31T09:28:56Z | - |
dc.date.created | 2011-08-11 | - |
dc.date.issued | 2011-06 | - |
dc.identifier.issn | 1738-8228 | - |
dc.identifier.other | 2011-OAK-0000023967 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/17244 | - |
dc.description.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. | - |
dc.description.statementofresponsibility | X | - |
dc.language | Korean | - |
dc.publisher | KOREAN INST METALS MATERIALS | - |
dc.relation.isPartOf | KOREAN JOURNAL OF METALS AND MATERIALS | - |
dc.subject | interatomic potential | - |
dc.subject | ionic bond | - |
dc.subject | covalent bond | - |
dc.subject | metallic bond | - |
dc.subject | atomistic simulation | - |
dc.subject | EMBEDDED-ATOM-METHOD | - |
dc.subject | MOLECULAR-DYNAMICS SIMULATIONS | - |
dc.subject | REACTIVE FORCE-FIELD | - |
dc.subject | O MIXED SYSTEMS | - |
dc.subject | ELECTRONEGATIVITY EQUALIZATION | - |
dc.subject | DIELECTRIC-CONSTANTS | - |
dc.subject | UNIVERSAL FEATURES | - |
dc.subject | ENERGY CURVES | - |
dc.subject | SILICON | - |
dc.subject | METALS | - |
dc.title | Interatomic Potential Models for Ionic Systems - An Overview | - |
dc.type | Article | - |
dc.contributor.college | 첨단원자력공학부 | - |
dc.identifier.doi | 10.3365/KJMM.2011.49.6.425 | - |
dc.author.google | Lee, BJ | - |
dc.author.google | Lee, KR | - |
dc.relation.volume | 49 | - |
dc.relation.issue | 6 | - |
dc.relation.startpage | 425 | - |
dc.relation.lastpage | 439 | - |
dc.contributor.id | 10090532 | - |
dc.relation.journal | KOREAN JOURNAL OF METALS AND MATERIALS | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCIE | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | KOREAN JOURNAL OF METALS AND MATERIALS, v.49, no.6, pp.425 - 439 | - |
dc.identifier.wosid | 000292075500001 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 439 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 425 | - |
dc.citation.title | KOREAN JOURNAL OF METALS AND MATERIALS | - |
dc.citation.volume | 49 | - |
dc.contributor.affiliatedAuthor | Lee, BJ | - |
dc.identifier.scopusid | 2-s2.0-79959999332 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 3 | - |
dc.description.scptc | 2 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Review | - |
dc.subject.keywordPlus | EMBEDDED-ATOM-METHOD | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS SIMULATIONS | - |
dc.subject.keywordPlus | REACTIVE FORCE-FIELD | - |
dc.subject.keywordPlus | ELECTRONEGATIVITY EQUALIZATION | - |
dc.subject.keywordPlus | UNIVERSAL FEATURES | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | SILICON | - |
dc.subject.keywordPlus | SURFACES | - |
dc.subject.keywordPlus | STATE | - |
dc.subject.keywordPlus | HYDROCARBONS | - |
dc.subject.keywordAuthor | interatomic potential | - |
dc.subject.keywordAuthor | ionic bond | - |
dc.subject.keywordAuthor | covalent bond | - |
dc.subject.keywordAuthor | metallic bond | - |
dc.subject.keywordAuthor | atomistic simulation | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Metallurgy & Metallurgical Engineering | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Metallurgy & Metallurgical Engineering | - |
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