期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 14, 期 1, 页码 L9-L17出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/14/1/102
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Powder neutron diffraction and molecular dynamics (MD) simulations have been used to investigate the structural behaviour of silver sulfide, Ag(2)S, at elevated temperatures. Above similar to450 K Ag(2)S adopts the phase in which the S(2-) possess 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 similar to865 K Ag(2)S transforms to the a 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.
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