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- W2032078717 abstract "The molecular-dynamics studies reported in this work concern the behavior of a system, with a pair-potential model appropriate for CuI, as a function of its charge ensuremath{Vert}Zensuremath{Vert}. These studies are carried out at two temperatures. The lower at T=625 K, corresponds to its ensuremath{gamma} phase; the higher, at T=700 K, to its ensuremath{alpha} phase. The structure of the system in the ensuremath{gamma} phase at ensuremath{Vert}Zensuremath{Vert}=0.6 is zinc-blende. When the charge is lowered to ensuremath{Vert}Zensuremath{Vert}=0.3 the system is found in a rocksalt structure. At ensuremath{Vert}Zensuremath{Vert}=0.2 the structure is still rocksalt, but the cations now diffuse through hopping. At ensuremath{Vert}Zensuremath{Vert}=0 it is found in the molten state. In the ensuremath{alpha} phase, at ensuremath{Vert}Zensuremath{Vert}=0.6, the system is superionic with the anions sitting on a fcc sublattice while the cations exhibit a liquidlike structure. For ensuremath{Vert}Zensuremath{Vert}=0.2, the system is found in a rocksalt structure, and is no longer superionic. When the charge is completely removed the system is again found in the molten state. The lowering of the charge in this model almost-ionic solid appears to exhibit effects akin to those found by increasing its pressure." @default.
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- W2032078717 date "1994-12-01" @default.
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- W2032078717 title "Charge effects in the structure of an almost-ionic solid: Molecular-dynamics studies" @default.
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- W2032078717 doi "https://doi.org/10.1103/physrevb.50.16279" @default.
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