A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles
Author Manuscript date May 20, 2011
| Main Authors: | , , , , , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
IOP Publishing
2013
|
| Online Access: | http://hdl.handle.net/1721.1/79863 https://orcid.org/0000-0001-8339-3222 https://orcid.org/0000-0002-2688-5666 |
| _version_ | 1811094943456821248 |
|---|---|
| author | Burbano, Mario Marrocchelli, Dario Yildiz, Bilge Norberg, Stefan T. Hull, Stephen Madden, Paul A. Watson, Graeme W. Tuller, Harry L. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Burbano, Mario Marrocchelli, Dario Yildiz, Bilge Norberg, Stefan T. Hull, Stephen Madden, Paul A. Watson, Graeme W. Tuller, Harry L. |
| author_sort | Burbano, Mario |
| collection | MIT |
| description | Author Manuscript date May 20, 2011 |
| first_indexed | 2024-09-23T16:08:00Z |
| format | Article |
| id | mit-1721.1/79863 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T16:08:00Z |
| publishDate | 2013 |
| publisher | IOP Publishing |
| record_format | dspace |
| spelling | mit-1721.1/798632022-09-29T18:25:12Z A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles Burbano, Mario Marrocchelli, Dario Yildiz, Bilge Norberg, Stefan T. Hull, Stephen Madden, Paul A. Watson, Graeme W. Tuller, Harry L. Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Nuclear Science and Engineering Marrocchelli, Dario Yildiz, Bilge Tuller, Harry L. Author Manuscript date May 20, 2011 In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO[subscript 2]. We use a dipole polarizable potential (DIPPIM: the dipole polarizable ion model) and optimize its parameters by fitting them to a series of density functional theory calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO[subscript 2] and by comparing them against experimental values. The values for all the calculated properties (thermal and chemical expansion coefficients, lattice parameters, oxygen migration energies, local crystalline structure and elastic constants) are within 10–15% of the experimental ones, an accuracy comparable to that of ab initio calculations. This result suggests the use of this new potential for reliably predicting atomic scale properties of CeO[subscript 2] in problems where ab initio calculations are not feasible due to their size limitations. Schlumberger-Doll Research Center National Science Foundation (U.S.) (TeraGrid Research Allocation TG-DMR110004) National Science Foundation (U.S.) (TeraGrid Advanced Support Programme Start-Up Allocation TG-DMR100098) National Science Foundation (U.S.) (TeraGrid Advanced Support Programme Research Allocation TG-DMR110004) 2013-08-14T16:50:22Z 2013-08-14T16:50:22Z 2011-06 2011-04 Article http://purl.org/eprint/type/JournalArticle 0953-8984 1361-648X http://hdl.handle.net/1721.1/79863 Burbano, Mario, Dario Marrocchelli, Bilge Yildiz, Harry L Tuller, Stefan T Norberg, Stephen Hull, Paul A Madden, and Graeme W Watson. “A dipole polarizable potential for reduced and doped CeO2 obtained from first principles.” Journal of Physics: Condensed Matter 23, no. 25 (June 29, 2011): 255402. https://orcid.org/0000-0001-8339-3222 https://orcid.org/0000-0002-2688-5666 en_US http://dx.doi.org/10.1088/0953-8984/23/25/255402 Journal of Physics: Condensed Matter Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf IOP Publishing arXiv |
| spellingShingle | Burbano, Mario Marrocchelli, Dario Yildiz, Bilge Norberg, Stefan T. Hull, Stephen Madden, Paul A. Watson, Graeme W. Tuller, Harry L. A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles |
| title | A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles |
| title_full | A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles |
| title_fullStr | A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles |
| title_full_unstemmed | A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles |
| title_short | A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles |
| title_sort | dipole polarizable potential for reduced and doped ceo subscript 2 obtained from first principles |
| url | http://hdl.handle.net/1721.1/79863 https://orcid.org/0000-0001-8339-3222 https://orcid.org/0000-0002-2688-5666 |
| work_keys_str_mv | AT burbanomario adipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT marrocchellidario adipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT yildizbilge adipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT norbergstefant adipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT hullstephen adipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT maddenpaula adipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT watsongraemew adipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT tullerharryl adipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT burbanomario dipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT marrocchellidario dipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT yildizbilge dipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT norbergstefant dipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT hullstephen dipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT maddenpaula dipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT watsongraemew dipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples AT tullerharryl dipolepolarizablepotentialforreducedanddopedceosubscript2obtainedfromfirstprinciples |