The determination of the partial pair distribution functions for molten strontium chloride

Diffusion Mechanism of Ag ions in Superionic Conductor Ag2Se from Ab Initio Molecular-Dynamics Simulations

“…A remarkable feature exhibited in g ðrÞ is that the (c) position of the first peak of the cation-cation correlation g AgAg ðrÞ is close to that of the cation-anion correlation g AgSe ðrÞ in spite of the correlation between the same type of ions. Since this peculiarity is also observed for the superionic phases of AgI 23) and CuI, 3) as well as the molten phases of several superionic compounds, such as CuI, 24) Ag 2 Se, Ag 2 Te 25,26) SrCl 2 , BaCl 2 , 27,28) it is expected that this feature is widely seen in most materials which exhibit superionic behavior, and may relate to the physical origin of the appearance of the superionic phases. As was shown by the ab initio studies for CuI, 3) the short cation-cation distance originates from an unexpectedly strong interaction between cations due to the hybridization of atomic orbitals.…”

Diffusive transport properties in monovalent and divalent metal-ion halide melts:A computer simulation study

“…32͒ simulations as well as MHNC ͑modified hypernetted chain͒ calculations 33 were carried out using an interionic potential of the Born-Mayer-Huggins form with the parameters derived by Busing. 34 The resulting g(r) functions reproduce the main features predicted by the neutronscattering data 35 but significant disagreements are observed in the height of the first g ϩϩ (r) and g ϩϪ (r) peaks. Moreover, the densities in these calculations were about 5% lower than the experimental values.…”

High-temperature XAFS study of solid and molten SrCl2

“…Only an experimental result of the neutron diffraction with isotopic substitution (NDIS) was reported for molten SrCl 2 [10]. The NDIS results show that molten SrCl 2 does not have complex structures like in ZnCl 2 (tetrahedron) and YCl 3 (octahedron).…”