A polarizable ion model for the structure of molten CuI

Bitrián, Vicente; Trullàs, Joaquim; Silbert, M.

doi:10.1063/1.3525461

Cited by 14 publications

(13 citation statements)

References 41 publications

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“…36-38 They were also used by Trullas and co-worker to study a series of silver and copper halides, [39][40][41][42][43] and the PIM model now is implemented in the CP2K code. 44 Going back to the case of oxides, when attention is restricted to a single phase or where similar materials are being compared it is often sufficient to neglect the full complexity of the AIM model, and we have also successfully used some PIM-type potentials in the case of amorphous GeO 2 45,46 and of doped zirconia crystals.…”

Section: Interaction Potentialsmentioning

confidence: 99%

Including many-body effects in models for ionic liquids

Salanne¹,

Rotenberg²,

Jahn³

et al. 2012

Theor Chem Acc

128

118

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Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here we present two models: The first one only includes dipole polarization effect, while the second also accounts for quadrupole polarization as well as the effects of compression and deformation of an ion by its immediate coordination environment. All the parameters involved in these models are extracted from first-principles density functional theory calculations. This step is routinely done through an extended force-matching procedure, which has proven to be very succesfull for molten oxides and molten fluorides. Recent developments based on the use of localized orbitals can be used to complement the force-matching procedure by allowing for the direct calculations of several parameters such as the individual polarizabilities.

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Section: Interaction Potentialsmentioning

confidence: 99%

Including many-body effects in models for ionic liquids

Salanne¹,

Rotenberg²,

Jahn³

et al. 2012

Theor Chem Acc

128

118

View full text Add to dashboard Cite

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“…It is difficult to explain why the E a for molten CuI is larger than that for AgI by considering the difference in the ionic size and mass between Ag and Cu, because an Ag ion is larger and heavier than a Cu ion, which seems to be a disadvantage for the ionic diffusion. Furthermore, the valence charges of Ag and Cu ions are almost the same [12,13]. However, the concentration dependence of E a for (AgI) 1-x (CuI) x mixtures observed in this study would not be the error, because the similar behavior has also been reported for the solid solution of AgI-CuI system [5].…”

mentioning

confidence: 48%

“…Furthermore, weak covalencies of cation-cation pairs have also been reported [14,15], and finally the resulting first correlation lengths of cationcation and cation-I correlations are different for molten AgI and CuI [16]. Moreover, it has been reported that the electric field generated from the dipole-moment of anions affects the liquid structure and cationic diffusion in molten Ag and Cu halides [12,13,[17][18][19]. These complex properties of Ag and Cu halides compared to typical molten salts might be associated with the activation energy in AgI-CuI system.…”

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confidence: 99%

Ionic Conductivities of Molten CuI and AgI-CuI Mixtures

et al. 2017

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Ionic conductivities σ for molten CuI and AgI-CuI mixtures were measured in the temperature ranges of approximately 580-800 and 500-850 °C, respectively. The value of σ for molten CuI in the range is smaller than that for molten CuBr and CuCl. σ for molten AgI-CuI mixtures decreases with increasing CuI-concentration. The activation energies E a for molten AgI-CuI system were determined from the analysis of temperature dependence of σ by using the by Arrhenius type equation. E a for molten AgI-CuI gradually increase with increasing CuIconcentration.AgI and CuI are well known as superionic conductors. In these materials, Ag and Cu ions can migrate through the interstitial space of the sublattice formed by I ions in high temperature solid phase under the melting point [1][2][3]. It is also known that AgI-CuI mixtures form solid solutions, and both Ag and Cu ions can migrate through the anion sublattice in the high temperature superionic phase [4,5]. In the superionic phase of AgICuI mixtures, I ions form lattice, and the lattice type depends on the cationic concentration (b.c.c. for Ag-rich region and f.c.c. for Cu-rich region) [4,5]. Although the structure and ionic conductivity of AgI-CuI solid solutions have been investigated by several scholars using experimental and simulation techniques [5][6][7], those in molten phase have not been investigated yet.In the present study, we report the ionic conductivities of molten CuI and molten (AgI) 1-x (CuI) x mixtures measured by the four-probe method, and discuss the detailed information on ionic conduction with activation energies.AgI and CuI powder samples were purchased from Wako Pure Chemical Industries. Samples of (AgI) 1-x (CuI) x (x = 0.2, 0.5, 0.8) mixtures were prepared by mixing powder materials of AgI and CuI. A mixture sample was put into an original quartz cell with 4 mm * tahara@sci.u-ryukyu.ac.jp

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“…Although we used the rigid ion model in this study, if we consider a polarizable ion model, the cation diffusion would become large. However, polarization effects on NaI, RbI, and their mixture would be weak compared to silver (or cupper) halides [13][14][15][16][17][18][19][20] and zinc halides [21,22]. Ciccotti et al have reported that D Na and D I for pure NaI at 1081K are 9.4 × 10 -5 and 6.8 × 10 -5 cm 2 /s, respectively [3].…”

Section: " ! "mentioning

confidence: 99%

Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

et al. 2017

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!" " Static structure factors of molten NaI, RbI, and their mixture of (RbI) 0.3 (NaI) 0.7 are measured up to high-Q region by using the high-energy Xray diffraction technique. Moreover, molecular dynamics (MD) simulations are carried out, and the simulation results well reproduce the diffraction data. The partial structure factors, partial pair distribution functions, and ionic diffusion coefficients calculated by the MD simulations are reported in detail. The mixing effects of cations on the structure and ionic diffusion are also discussed.

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A polarizable ion model for the structure of molten CuI

Cited by 14 publications

References 41 publications

Including many-body effects in models for ionic liquids

Including many-body effects in models for ionic liquids

Ionic Conductivities of Molten CuI and AgI-CuI Mixtures

Structure and Ionic Diffusion in Molten NaI, RbI, and NaI-RbI mixture

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