Molecular dynamics study of polarizable point dipole models for molten sodium iodide

Alcaraz, Olga; Bitrián, Vicente; Trullàs, Joaquim

doi:10.1063/1.2794044

Cited by 23 publications

(24 citation statements)

References 43 publications

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“…On the other hand, the P 2 S 6 anion is almost the same to the PS 4 anion in terms of the electronic structure and does not suppress the Li ion conduction compared to the P 2 S 7 anion, although we expected a strong suppression to Li ion as shown Hayashi et al 22. It is well known that the diffusion of cations is accelerated by the polarization of anions303132. Also, the Li + ion distribution is clearly affected by the polarization of anions33, which means that the edge sharing between PS x and LiS y polyhdera is related to the lithium ionic conduction.…”

Section: Resultsmentioning

confidence: 46%

Structural and electronic features of binary Li2S-P2S5 glasses

Ohara

Mitsui

Mori

et al. 2016

Sci Rep

120

107

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The atomic and electronic structures of binary Li2S-P2S5 glasses used as solid electrolytes are modeled by a combination of density functional theory (DFT) and reverse Monte Carlo (RMC) simulation using synchrotron X-ray diffraction, neutron diffraction, and Raman spectroscopy data. The ratio of PSx polyhedral anions based on the Raman spectroscopic results is reflected in the glassy structures of the 67Li2S-33P2S5, 70Li2S-30P2S5, and 75Li2S-25P2S5 glasses, and the plausible structures represent the lithium ion distributions around them. It is found that the edge sharing between PSx and LiSy polyhedra increases at a high Li2S content, and the free volume around PSx polyhedra decreases. It is conjectured that Li+ ions around the face of PSx polyhedra are clearly affected by the polarization of anions. The electronic structure of the DFT/RMC model suggests that the electron transfer between the P ion and the bridging sulfur (BS) ion weakens the positive charge of the P ion in the P2S7 anions. The P2S7 anions of the weak electrostatic repulsion would causes it to more strongly attract Li+ ions than the PS4 and P2S6 anions, and suppress the lithium ionic conduction. Thus, the control of the edge sharing between PSx and LiSy polyhedra without the electron transfer between the P ion and the BS ion is expected to facilitate lithium ionic conduction in the above solid electrolytes.

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Section: Resultsmentioning

confidence: 46%

Structural and electronic features of binary Li2S-P2S5 glasses

Ohara

Mitsui

Mori

et al. 2016

Sci Rep

120

107

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“…They have also estimated the total static structure factor S(Q) for molten NaI up to approximately Q = 2 Å -1 from the analysis of S(Q,ω), and they pointed out that the simulation results in the low-Q region by Dixon and Sangster show the good agreement with the experimental S(Q) [4]. Recently, Alcaraz et al have also carried out the MD simulations with new models, and their simulation have well reproduced the experimental S(Q) obtained by McGreevy et al in the low-Q region [5,6]. Although McGreevy's experimental S(Q) for molten NaI is very important and pioneering, an experimental S(Q) up to relative high-Q is needed to investigate deeply the physical properties, and to confirm the validity of the theoretical model in a wide Q-range.…”

Section: " # "supporting

confidence: 53%

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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“…This value is too large since it leads to the polarization catastrophe in the MD simulations of the corresponding PIM for CuI (but not AgI), i.e., two iodides can approach at unphysical distances and they become overpolarized. 28,29 However, with α I = 6.12 Å 3 , as it was proposed by Shimojo and Kobayashi for molten AgI, the polarization catastrophe in molten CuI is avoided. The MD results presented in this work have been obtained with this lower value.…”

Section: Polarizable Ion Model and MD Simulations Detailsmentioning

confidence: 99%

A polarizable ion model for the structure of molten CuI

Bitrián

Trullàs

Silbert

2011

The Journal of Chemical Physics

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The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten CuI at 938 K using a polarizable ion model. This model is based on a rigid ion potential to which the many body interactions due to the anions induced polarization are added. The calculated structure factor reproduces the clear sharp prepeak observed in neutron diffraction data. The corresponding partial structure factors and the related radial distribution functions calculated by molecular dynamics are compared with those found in the literature derived from a combination of neutron and x-ray diffraction data with the aid of the reverse Monte Carlo simulation technique, as well as those calculated by ab initio MD simulations.

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Molecular dynamics study of polarizable point dipole models for molten sodium iodide

Cited by 23 publications

References 43 publications

Structural and electronic features of binary Li2S-P2S5 glasses

Structural and electronic features of binary Li2S-P2S5 glasses

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

A polarizable ion model for the structure of molten CuI

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