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The high-temperature superionic behaviour of AgS

Hull, S; Keen, DA; Sivia, DS; Madden, PA; Wilson, M; (2002) The high-temperature superionic behaviour of AgS. Journal of Physics Condensed Matter , 14 (1) 10.1088/0953-8984/14/1/102.

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Abstract

Powder neutron diffraction and molecular dynamics (MD) simulations have been used to investigate the structural behaviour of silver sulfide, AgS, at elevated temperatures. Above ∼450 K AgS adopts the β phase in which the S 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 AgS 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.

Type:Article
Title:The high-temperature superionic behaviour of AgS
DOI:10.1088/0953-8984/14/1/102
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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