Ionic diffusion within the α(*) and β phases of Ag(3)SI.
The ionic diffusion mechanism of mobile ions within an underlying body-centred cubic (bcc) sublattice of immobile counterions is discussed. In particular, the case of equal numbers of two ionic species forming long-range ordered and disordered bcc arrays is considered, since these form the basis of...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
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2007
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| _version_ | 1826274726200213504 |
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| author | Hull, S Keen, D Madden, P Wilson, M |
| author_facet | Hull, S Keen, D Madden, P Wilson, M |
| author_sort | Hull, S |
| collection | OXFORD |
| description | The ionic diffusion mechanism of mobile ions within an underlying body-centred cubic (bcc) sublattice of immobile counterions is discussed. In particular, the case of equal numbers of two ionic species forming long-range ordered and disordered bcc arrays is considered, since these form the basis of the cubic perovskite and α-AgI-type crystal structures, respectively. Their structural behaviour, and its influence on the dynamic ionic disorder which characterizes superionic conduction, is illustrated for the case of Ag(+) diffusion within the β and α(*) phases of Ag(3)SI. The calculated behaviour obtained by molecular dynamics (MD) computer simulations is validated with reference to published neutron diffraction and ionic conductivity measurements of Ag(3)SI, and used to examine the preferred diffusion pathways. The relevance of these findings for the anion conduction mechanisms within perovskite structured compounds is briefly discussed. |
| first_indexed | 2024-03-06T22:47:50Z |
| format | Journal article |
| id | oxford-uuid:5dcca50f-ed9d-49e7-952f-34520fbf4953 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T22:47:50Z |
| publishDate | 2007 |
| record_format | dspace |
| spelling | oxford-uuid:5dcca50f-ed9d-49e7-952f-34520fbf49532022-03-26T17:36:33ZIonic diffusion within the α(*) and β phases of Ag(3)SI.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:5dcca50f-ed9d-49e7-952f-34520fbf4953EnglishSymplectic Elements at Oxford2007Hull, SKeen, DMadden, PWilson, MThe ionic diffusion mechanism of mobile ions within an underlying body-centred cubic (bcc) sublattice of immobile counterions is discussed. In particular, the case of equal numbers of two ionic species forming long-range ordered and disordered bcc arrays is considered, since these form the basis of the cubic perovskite and α-AgI-type crystal structures, respectively. Their structural behaviour, and its influence on the dynamic ionic disorder which characterizes superionic conduction, is illustrated for the case of Ag(+) diffusion within the β and α(*) phases of Ag(3)SI. The calculated behaviour obtained by molecular dynamics (MD) computer simulations is validated with reference to published neutron diffraction and ionic conductivity measurements of Ag(3)SI, and used to examine the preferred diffusion pathways. The relevance of these findings for the anion conduction mechanisms within perovskite structured compounds is briefly discussed. |
| spellingShingle | Hull, S Keen, D Madden, P Wilson, M Ionic diffusion within the α(*) and β phases of Ag(3)SI. |
| title | Ionic diffusion within the α(*) and β phases of Ag(3)SI. |
| title_full | Ionic diffusion within the α(*) and β phases of Ag(3)SI. |
| title_fullStr | Ionic diffusion within the α(*) and β phases of Ag(3)SI. |
| title_full_unstemmed | Ionic diffusion within the α(*) and β phases of Ag(3)SI. |
| title_short | Ionic diffusion within the α(*) and β phases of Ag(3)SI. |
| title_sort | ionic diffusion within the α and β phases of ag 3 si |
| work_keys_str_mv | AT hulls ionicdiffusionwithintheaandbphasesofag3si AT keend ionicdiffusionwithintheaandbphasesofag3si AT maddenp ionicdiffusionwithintheaandbphasesofag3si AT wilsonm ionicdiffusionwithintheaandbphasesofag3si |