Thermal stability of mullite RMn2O5 (R = Bi, Y, Pr, Sm or Gd): combined density functional theory and experimental study
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Li, Chenzhe | - |
dc.contributor.author | Thampy, Sampreetha | - |
dc.contributor.author | Zheng, Yongping | - |
dc.contributor.author | Kweun, Joshua M. | - |
dc.contributor.author | Ren, Yixin | - |
dc.contributor.author | Chan, Julia Y. | - |
dc.contributor.author | Kim, Hanchul | - |
dc.contributor.author | Cho, Maenghyo | - |
dc.contributor.author | Kim, Yoon Young | - |
dc.contributor.author | Hsu, Julia W. P. | - |
dc.contributor.author | Cho, Kyeongjae | - |
dc.date.available | 2021-02-22T11:28:08Z | - |
dc.date.issued | 2016-02 | - |
dc.identifier.issn | 0953-8984 | - |
dc.identifier.issn | 1361-648X | - |
dc.identifier.uri | https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/9909 | - |
dc.description.abstract | Understanding and effectively predicting the thermal stability of ternary transition metal oxides with heavy elements using first principle simulations are vital for understanding performance of advanced materials. In this work, we have investigated the thermal stability of mullite RMn2O5 (R = Bi, Pr, Sm, or Gd) structures by constructing temperature phase diagrams using an efficient mixed generalized gradient approximation (GGA) and the GGA + U method. Simulation predicted stability regions without corrections on heavy elements show a 4-200 K underestimation compared to our experimental results. We have found the number of d/f electrons in the heavy elements shows a linear relationship with the prediction deviation. Further correction on the strongly correlated electrons in heavy elements could significantly reduce the prediction deviations. Our corrected simulation results demonstrate that further correction of R-site elements in RMn2O5 could effectively reduce the underestimation of the density functional theory-predicted decomposition temperature to within 30 K. Therefore, it could produce an accurate thermal stability prediction for complex ternary transition metal oxide compounds with heavy elements. | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | IOP PUBLISHING LTD | - |
dc.title | Thermal stability of mullite RMn2O5 (R = Bi, Y, Pr, Sm or Gd): combined density functional theory and experimental study | - |
dc.type | Article | - |
dc.publisher.location | 영국 | - |
dc.identifier.doi | 10.1088/0953-8984/28/12/125602 | - |
dc.identifier.scopusid | 2-s2.0-84960984228 | - |
dc.identifier.wosid | 000371906600009 | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICS-CONDENSED MATTER, v.28, no.12 | - |
dc.citation.title | JOURNAL OF PHYSICS-CONDENSED MATTER | - |
dc.citation.volume | 28 | - |
dc.citation.number | 12 | - |
dc.type.docType | Article | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | sci | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | OXYGEN-REDUCTION | - |
dc.subject.keywordPlus | OXIDE | - |
dc.subject.keywordPlus | OXIDATION | - |
dc.subject.keywordPlus | CATALYST | - |
dc.subject.keywordAuthor | phase transition | - |
dc.subject.keywordAuthor | rare earth oxides | - |
dc.subject.keywordAuthor | thermal stability | - |
dc.subject.keywordAuthor | first principles simulation | - |
dc.identifier.url | https://iopscience.iop.org/article/10.1088/0953-8984/28/12/125602 | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
Sookmyung Women's University. Cheongpa-ro 47-gil 100 (Cheongpa-dong 2ga), Yongsan-gu, Seoul, 04310, Korea02-710-9127
Copyright©Sookmyung Women's University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.