The high-temperature superionic behaviour of Ag(2)S
Powder neutron diffraction and molecular dynamics (MD) simulations have been used to investigate the structural behaviour of silver sulfide, Ag2S, at elevated temperatures. Above ∼450 K Ag2S adopts the β phase in which the S2- posses a body-centred cubic arrangement. Analysis of the neutron diffract...
| প্রধান লেখক: | , , , , |
|---|---|
| বিন্যাস: | Journal article |
| ভাষা: | English |
| প্রকাশিত: |
2002
|
| _version_ | 1826288783671164928 |
|---|---|
| author | Hull, S Keen, D Sivia, D Madden, P Wilson, M |
| author_facet | Hull, S Keen, D Sivia, D Madden, P Wilson, M |
| author_sort | Hull, S |
| collection | OXFORD |
| description | Powder neutron diffraction and molecular dynamics (MD) simulations have been used to investigate the structural behaviour of silver sulfide, Ag2S, at elevated temperatures. Above ∼450 K Ag2S adopts the β phase in which the S2- posses a body-centred cubic arrangement. Analysis of the neutron diffraction is in good agreement with the previously proposed structural model in which the Ag+ predominantly reside within the tetrahedral interstices. At ∼865 K Ag2S transforms to the α phase in which the anion sublattice adopts a face-centred cubic arrangement. Structural refinements of this phase indicate that the cations are distributed predominantly in the tetrahedral cavities but with a significant fraction in the octahedral holes. MD simulations, using established potentials for this compound, confirm the stability of the two high-temperature superionic phases and show good agreement with the measured Ag+ distribution within the unit cell. |
| first_indexed | 2024-03-07T02:18:55Z |
| format | Journal article |
| id | oxford-uuid:a33d1efc-cba9-4bda-be7f-a420aef8ee2b |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T02:18:55Z |
| publishDate | 2002 |
| record_format | dspace |
| spelling | oxford-uuid:a33d1efc-cba9-4bda-be7f-a420aef8ee2b2022-03-27T02:25:30ZThe high-temperature superionic behaviour of Ag(2)SJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:a33d1efc-cba9-4bda-be7f-a420aef8ee2bEnglishSymplectic Elements at Oxford2002Hull, SKeen, DSivia, DMadden, PWilson, MPowder neutron diffraction and molecular dynamics (MD) simulations have been used to investigate the structural behaviour of silver sulfide, Ag2S, at elevated temperatures. Above ∼450 K Ag2S adopts the β phase in which the S2- posses a body-centred cubic arrangement. Analysis of the neutron diffraction is in good agreement with the previously proposed structural model in which the Ag+ predominantly reside within the tetrahedral interstices. At ∼865 K Ag2S transforms to the α phase in which the anion sublattice adopts a face-centred cubic arrangement. Structural refinements of this phase indicate that the cations are distributed predominantly in the tetrahedral cavities but with a significant fraction in the octahedral holes. MD simulations, using established potentials for this compound, confirm the stability of the two high-temperature superionic phases and show good agreement with the measured Ag+ distribution within the unit cell. |
| spellingShingle | Hull, S Keen, D Sivia, D Madden, P Wilson, M The high-temperature superionic behaviour of Ag(2)S |
| title | The high-temperature superionic behaviour of Ag(2)S |
| title_full | The high-temperature superionic behaviour of Ag(2)S |
| title_fullStr | The high-temperature superionic behaviour of Ag(2)S |
| title_full_unstemmed | The high-temperature superionic behaviour of Ag(2)S |
| title_short | The high-temperature superionic behaviour of Ag(2)S |
| title_sort | high temperature superionic behaviour of ag 2 s |
| work_keys_str_mv | AT hulls thehightemperaturesuperionicbehaviourofag2s AT keend thehightemperaturesuperionicbehaviourofag2s AT siviad thehightemperaturesuperionicbehaviourofag2s AT maddenp thehightemperaturesuperionicbehaviourofag2s AT wilsonm thehightemperaturesuperionicbehaviourofag2s AT hulls hightemperaturesuperionicbehaviourofag2s AT keend hightemperaturesuperionicbehaviourofag2s AT siviad hightemperaturesuperionicbehaviourofag2s AT maddenp hightemperaturesuperionicbehaviourofag2s AT wilsonm hightemperaturesuperionicbehaviourofag2s |