<i>Ab Initio</i> Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI

Shimojo, Fuyuki; Inoue, Tamoru; Aniya, Masaru; Sugahara, Takayuki; Miyata, Yasuhisa

doi:10.1143/jpsj.75.114602

Cited by 18 publications

(26 citation statements)

References 28 publications

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“…These results correspond to Ag-Ag partial pair distribution functions (pdf). The first peak of Ag-Ag pdf of molten AgI shows penetration into the first coordination shell of Ag-I pdf, and a similar penetration is also reported by results of ab-initio molecular dynamics (MD) simulation [19]. It might suggest collective motions of Ag ions.…”

Section: Introductionsupporting

confidence: 80%

Concentration Effects of Silver Ions on Ionic Conductivities of Molten Silver Halides

Tahara

Ohno

Okada

et al. 2011

EPJ Web of Conferences

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Abstract. Ionic conductivities of molten (RbX) c (AgX) 1-c (X = Cl and I) mixtures were measured to clarify the concentration effects of silver ions on ionic conductivities of molten silver halides. It is found that the addition of RbX to molten AgX rapidly reduces the ionic conductivity with 0 ≤ c ≤ 0.4. It suggests that strong Ag-Ag correlation is necessary to fast conduction of Ag ions in molten state. The absolute values of ionic conductivity for (RbCl) c (AgCl) 1-c are larger than those for (RbI) c (AgI) 1-c mixtures at all compositions. These differences might relate to difference of diffusion constant between Cl -and I -and difference of effective charge carried by an ion between molten AgCl and AgI.

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Section: Introductionsupporting

confidence: 80%

Concentration Effects of Silver Ions on Ionic Conductivities of Molten Silver Halides

Tahara

Ohno

Okada

et al. 2011

EPJ Web of Conferences

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“…Moreover they suggested that, in addition of unlike-pair, even Cu-Cu pair has a bonding with a little covalency from the analysis of bond overlap population, which is enhanced in molten state [17]. For molten silver iodide, similar property has also been reported by the same group [19].…”

Section: Introductionsupporting

confidence: 54%

Structural study of molten Ag halides and molten AgCl–AgI mixture

Kawakita

Enosaki

Takeda

et al. 2007

Journal of Non-Crystalline Solids

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“…These results are discussed in [1]. We remark that the experimental prepeak at about k 1 = 1 Å -1 , which has been related to the inhomogeneous spatial distribution of cations [1,10], is reproduced only by the PIM. This prepeak becomes a shoulder for the PIM S ZZ (k) shown in figure 2.…”

Section: Resultsmentioning

confidence: 81%

Polarization effects on the dielectric properties of molten AgI

Bitrián

Trullàs

2008

J. Phys.: Conf. Ser.

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The results are reported of molecular dynamics simulations of the static longitudinal dielectric and response functions for molten AgI at 923 K using two ionic models. The first one is a rigid ion model, while in the second the induced dipole moments of the anions are added to the effective pair potentials of the first. It is derived theoretically that the dielectric functions for the polarizable ion model are determined by spatial correlations of charge and dipole moment densities. The charge structure factor at long wavelengths is also studied.

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Ab Initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI

Cited by 18 publications

References 28 publications

Concentration Effects of Silver Ions on Ionic Conductivities of Molten Silver Halides

Concentration Effects of Silver Ions on Ionic Conductivities of Molten Silver Halides

Structural study of molten Ag halides and molten AgCl–AgI mixture

Polarization effects on the dielectric properties of molten AgI

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