{"title":"熔融碳酸锂的反蒙特卡罗研究","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":"{\"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}","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}
A reverse Monte Carlo study of molten lithium carbonate
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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