{"title":"铈作为thm12型铁基化合物可能的稳定剂:第一性原理研究","authors":"Y. Harashima, T. Fukazawa, T. Miyake","doi":"10.2139/ssrn.3446974","DOIUrl":null,"url":null,"abstract":"The structural stability of CeFe<sub>12</sub> is investigated by using first-principles calculation. The formation energies of CeFe<sub>12</sub> relative to the Ce<sub>2</sub>Fe<sub>17</sub> + Fe phase and to the CeFe<sub>2</sub> + Fe phase are calculated with the assumptions of trivalency and tetravalency for Ce. We compare them with corresponding results for Nd, Sm, and Zr. Our results suggest that the tetravalent Ce is a promising stabilizer of the ThMn<sub>12</sub> structure. We also show that the stabilizing effect depends as much on the valency as on the size of R (rare-earth) element by investigating RFe<sub>12</sub> where R is assumed to have a hypothetical valency.","PeriodicalId":421505,"journal":{"name":"EngRN: Chemical Engineering","volume":"31 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Cerium as a Possible Stabilizer of ThMn 12-Type Iron-Based Compounds: A First-Principles Study\",\"authors\":\"Y. Harashima, T. Fukazawa, T. Miyake\",\"doi\":\"10.2139/ssrn.3446974\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structural stability of CeFe<sub>12</sub> is investigated by using first-principles calculation. The formation energies of CeFe<sub>12</sub> relative to the Ce<sub>2</sub>Fe<sub>17</sub> + Fe phase and to the CeFe<sub>2</sub> + Fe phase are calculated with the assumptions of trivalency and tetravalency for Ce. We compare them with corresponding results for Nd, Sm, and Zr. Our results suggest that the tetravalent Ce is a promising stabilizer of the ThMn<sub>12</sub> structure. We also show that the stabilizing effect depends as much on the valency as on the size of R (rare-earth) element by investigating RFe<sub>12</sub> where R is assumed to have a hypothetical valency.\",\"PeriodicalId\":421505,\"journal\":{\"name\":\"EngRN: Chemical Engineering\",\"volume\":\"31 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1900-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"EngRN: Chemical Engineering\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2139/ssrn.3446974\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"EngRN: Chemical Engineering","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2139/ssrn.3446974","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Cerium as a Possible Stabilizer of ThMn 12-Type Iron-Based Compounds: A First-Principles Study
The structural stability of CeFe12 is investigated by using first-principles calculation. The formation energies of CeFe12 relative to the Ce2Fe17 + Fe phase and to the CeFe2 + Fe phase are calculated with the assumptions of trivalency and tetravalency for Ce. We compare them with corresponding results for Nd, Sm, and Zr. Our results suggest that the tetravalent Ce is a promising stabilizer of the ThMn12 structure. We also show that the stabilizing effect depends as much on the valency as on the size of R (rare-earth) element by investigating RFe12 where R is assumed to have a hypothetical valency.
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