{"title":"A reverse Monte Carlo study of molten lithium carbonate","authors":"S. Kohara , K. Suzuya , H. Ohno","doi":"10.1016/S1288-3255(00)87689-3","DOIUrl":null,"url":null,"abstract":"<div><p>Total structure factors from neutron diffraction (ND) and X-ray diffraction (XRD) measurements on molten lithium carbonate have been analyzed by the reverse Monte Carlo (RMC) modeling technique to generate a three-dimensional structural model of the melt. The calculated pair distribution functions were different from a previous result obtained by molecular dynamics (MD) simulation while the coordination numbers, <em>N</em><sub>Li-C</sub> = 3.8, <em>N</em><sub>O-Li</sub> = 2.4, <em>N</em><sub>Li-O</sub> = 3.7, were in agreement with those obtained from X-ray diffraction. Viewing the CO<sub>3</sub><sup>2−</sup> ion as a plane triangle, the most probable site for the Li cation is found to be a corner site.</p></div>","PeriodicalId":101031,"journal":{"name":"Plasmas & Ions","volume":"2 2","pages":"Pages 79-83"},"PeriodicalIF":0.0000,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1288-3255(00)87689-3","citationCount":"5","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Plasmas & Ions","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1288325500876893","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 5
Abstract
Total structure factors from neutron diffraction (ND) and X-ray diffraction (XRD) measurements on molten lithium carbonate have been analyzed by the reverse Monte Carlo (RMC) modeling technique to generate a three-dimensional structural model of the melt. The calculated pair distribution functions were different from a previous result obtained by molecular dynamics (MD) simulation while the coordination numbers, NLi-C = 3.8, NO-Li = 2.4, NLi-O = 3.7, were in agreement with those obtained from X-ray diffraction. Viewing the CO32− ion as a plane triangle, the most probable site for the Li cation is found to be a corner site.
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