Abstract
Superionic conductor Ag2Se is studied with the molecular dynamics technique using effective two-body interaction pair potentials. These interaction potentials include steric, charge transfer, and charge-dipole interactions. The superionic phase is characterized by a stable bcc sublattice of Se- - ions in which Ag+ ions exhibit liquid-like diffusion. The temperature dependence of the structural and dynamical correlations are studied. The results for structural correlations include the pair distribution functions, coordination numbers, bond angle distributions, and wave vector dependence of the Bragg intensities. A detailed comparison with neutron and x-ray scattering results is made wherever possible. The anomalous diffuse neutron and x-ray scattering in the vicinity of q0=(1.6, 1, 0) is calculated.
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Rino, J.P., Vashishta, P., Kalia, R.K. (1991). Bragg Intensities and Diffuse Scattering in Ag2Se: A Molecular Dynamics Study. In: Fantoni, S., Rosati, S. (eds) Condensed Matter Theories. Condensed Matter Theories, vol 6. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-3686-4_15
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DOI: https://doi.org/10.1007/978-1-4615-3686-4_15
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