Conduction and disorder in Y(3)NbO(7) - Zr(2)Y(2)O(7)
The construction of interaction potentials for the Y 0.5+0.25xNb0.25xZr0.5-0.5xO1.75 system, on a purely ab-initio basis, is described. These potentials accurately reproduce experimental data on both the structure and the dynamics of these systems; the computer simulations also reproduce the experim...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
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2009
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| _version_ | 1797051361101086720 |
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| author | Marrocchelli, D Madden, P Norberg, S Hull, S |
| author_facet | Marrocchelli, D Madden, P Norberg, S Hull, S |
| author_sort | Marrocchelli, D |
| collection | OXFORD |
| description | The construction of interaction potentials for the Y 0.5+0.25xNb0.25xZr0.5-0.5xO1.75 system, on a purely ab-initio basis, is described. These potentials accurately reproduce experimental data on both the structure and the dynamics of these systems; the computer simulations also reproduce the experimental trend of the conductivity, which decreases as x increases, and of the level of static disorder within the O2- sublattice, which increases with x. A detailed analysis of these phenomena shows that the static disorder in Y 3NbO7 is caused by the high Nb5+ charge and that in this material the conduction is heterogeneous, i.e. some anions are completely immobile while some others are very mobile. The role of the cation sublattice is explained in detail. |
| first_indexed | 2024-03-06T18:18:25Z |
| format | Journal article |
| id | oxford-uuid:05708a9b-b776-4068-b7f8-50985473556e |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T18:18:25Z |
| publishDate | 2009 |
| record_format | dspace |
| spelling | oxford-uuid:05708a9b-b776-4068-b7f8-50985473556e2022-03-26T08:57:11ZConduction and disorder in Y(3)NbO(7) - Zr(2)Y(2)O(7)Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:05708a9b-b776-4068-b7f8-50985473556eEnglishSymplectic Elements at Oxford2009Marrocchelli, DMadden, PNorberg, SHull, SThe construction of interaction potentials for the Y 0.5+0.25xNb0.25xZr0.5-0.5xO1.75 system, on a purely ab-initio basis, is described. These potentials accurately reproduce experimental data on both the structure and the dynamics of these systems; the computer simulations also reproduce the experimental trend of the conductivity, which decreases as x increases, and of the level of static disorder within the O2- sublattice, which increases with x. A detailed analysis of these phenomena shows that the static disorder in Y 3NbO7 is caused by the high Nb5+ charge and that in this material the conduction is heterogeneous, i.e. some anions are completely immobile while some others are very mobile. The role of the cation sublattice is explained in detail. |
| spellingShingle | Marrocchelli, D Madden, P Norberg, S Hull, S Conduction and disorder in Y(3)NbO(7) - Zr(2)Y(2)O(7) |
| title | Conduction and disorder in Y(3)NbO(7) - Zr(2)Y(2)O(7) |
| title_full | Conduction and disorder in Y(3)NbO(7) - Zr(2)Y(2)O(7) |
| title_fullStr | Conduction and disorder in Y(3)NbO(7) - Zr(2)Y(2)O(7) |
| title_full_unstemmed | Conduction and disorder in Y(3)NbO(7) - Zr(2)Y(2)O(7) |
| title_short | Conduction and disorder in Y(3)NbO(7) - Zr(2)Y(2)O(7) |
| title_sort | conduction and disorder in y 3 nbo 7 zr 2 y 2 o 7 |
| work_keys_str_mv | AT marrocchellid conductionanddisorderiny3nbo7zr2y2o7 AT maddenp conductionanddisorderiny3nbo7zr2y2o7 AT norbergs conductionanddisorderiny3nbo7zr2y2o7 AT hulls conductionanddisorderiny3nbo7zr2y2o7 |