Evaluation of magnesium ion migration in inorganic oxides by the bond valence site energy method

Yu, Ning; Adams, Stefan; Ichikawa, Kazuhide; Tsujita, Takuji

doi:10.1016/j.ssi.2017.11.031

Cited by 36 publications

(33 citation statements)

References 27 publications

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“…The bond valence site energy (BVSE) method is an effective simulation method to identify ionic transport channels and evaluate migration barriers. [15][16][17]26] Due to its low computational cost, it is effective for screening materials with promising structures, as discussed in introduction. The bond valence method is based on the principle of the local electroneutrality, according to which the ion oxidation state should be close to the bond valence sum S M-X , which is defined as Equation 1 [27]…”

Section: Bond Valence Site Energy Methodsmentioning

confidence: 99%

“…bottleneck size, and resulting migration energy , [8,9] and a number of studies exploring the topic have been published, in particular on the Voronoi Decomposition method [10][11][12][13] and bond-valence method calculations. [13][14][15][16][17] For example, Blatov et al [10][11][12] analyzed the migration paths of lithium and sodium ions in oxygen-containing compounds based on the Voronoi Decomposition method. In 2014, Gao et al performed calculations of the transport pathways on 1380 compounds containing lithium using the bond valence method to search for potential solid electrolytes.…”

Section: Introductionmentioning

confidence: 99%

“…[17] In 2018, Nishitani et al investigated the migration of Mg ions on six types of inorganic oxides by the bond valence site energy (BVSE) method. [16] However, due to the complexity of source, the data are scattered and unavailable in consistent easily retrievable format.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds

Zhang

Zhao

et al. 2020

Adv Funct Materials

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Transport characteristics of ionic conductors play a key role in the performance of electrochemical devices such as solid‐state batteries, solid‐oxide fuel cells, and sensors. Despite the significance of the transport characteristics, they have been experimentally measured only for a very small fraction of all inorganic compounds, which limits the technological progress. To address this deficiency, a database containing crystal structure information, ion migration channel connectivity information, and 3D channel maps for over 29 000 inorganic compounds is presented. The database currently contains ionic transport characteristics for all potential cation and anion conductors, including Li+, Na+, K+, Ag+, Cu(2)+, Mg2+, Zn2+, Ca2+, Al3+, F−, and O2−, and this number is growing steadily. The methods used to characterize materials in the database are a combination of structure geometric analysis based on Voronoi decomposition and bond valence site energy (BVSE) calculations, which yield interstitial sites, transport channels, and BVSE activation energy. The computational details are illustrated on several typical compounds. This database is created to accelerate the screening of fast ionic conductors and to accumulate descriptors for machine learning, providing a foundation for large‐scale research on ion migration in inorganic materials.

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Section: Bond Valence Site Energy Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds

Zhang

Zhao

et al. 2020

Adv Funct Materials

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“…For a sodium ion at its equilibrium site relative to the other ions in the structure (often equal to the crystallographic site of the sodium ion) the bond valence sum should be equal to its oxidation state (+1). Deviations of the BVS display possible migration pathways for the tested ion (Nishitani et al, 2018). For a detailed description of the method see the Supplementary Information.…”

Section: Bond Valence Energy Landscape Calculationsmentioning

confidence: 99%

Finding the Right Blend: Interplay Between Structure and Sodium Ion Conductivity in the System Na5AlS4–Na4SiS4

et al. 2020

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The rational design of high performance sodium solid electrolytes is one of the key challenges in modern battery research. In this work, we identify new sodium ion conductors in the substitution series Na 5-x Al 1-x Si x S 4 (0 ≤ x ≤ 1), which are entirely based on earth-abundant elements. These compounds exhibit conductivities ranging from 1.64 · 10 −7 for Na 4 SiS 4 to 2.04 · 10 −5 for Na 8.5 (AlS 4 ) 0.5 (SiS 4 ) 1.5 (x = 0.75). We determined the crystal structures of the Na + -ion conductors Na 4 SiS 4 as well as hitherto unknown Na 5 AlS 4 and Na 9 (AlS 4 )(SiS 4 ). Na + -ion conduction pathways were calculated by bond valence energy landscape (BVEL) calculations for all new structures highlighting the influence of the local coordination symmetry of sodium ions on the energy landscape within this family. Our findings show that the interplay of charge carrier concentration and low site symmetry of sodium ions can enhance the conductivity by several orders of magnitude.

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“…According to Refs. [35], [36] and personal correspondence with Adams, the migration barrier'se nergy values generated by the programme should show, in principle, good agreement with DFTcalculations. In some cases,t he BVSE barriers may be underestimated.…”

Section: Screening Of Possible Candidates For Al 3 + + Solid Electrolmentioning

confidence: 74%

Sulfur‐ and Selenium‐Containing Compounds Potentially Exhibiting Al Ion Conductivity

Meutzner

Zschornak

Kabanov

et al. 2019

Chemistry A European J

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We have created a set of crystalline model structures exhibiting straight lines of Al3+ connected to chalcogenides (O2−, S2−, and Se2−) connected to metal cations of varying valence (Sr2+, Y3+, Zr4+, Nb5+, and Mo6+). They were relaxed with density functional theory computations and analysed by Bader partitioning. As Al3+ ions are supposed to strongly interact with their atomic environment, we studied the electron density topology induced by higher‐valent cations in the extended chemical neighbourhood of Al. In fact, we found a general decrease of ionic charges and an increasing displacement of the chalcogenides towards higher‐valent ions for the heavier chalcogens. Therefore, we comprehensively screened S‐ and Se‐containing compounds for candidates theoretically exhibiting low migration barriers for Al3+ ions by using Voronoi–Dirichlet partitioning and bond valence site energy calculations. The basis for this search is the Inorganic Crystal Structure Database. Indeed, we could extract six promising candidates with low Al3+ migration barriers. which are even lower than the barriers for any other element inside of these materials. This will encourage efforts towards preparing suitable Al3+ conductors.

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Evaluation of magnesium ion migration in inorganic oxides by the bond valence site energy method

Cited by 36 publications

References 27 publications

A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds

A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds

Finding the Right Blend: Interplay Between Structure and Sodium Ion Conductivity in the System Na5AlS4–Na4SiS4

Sulfur‐ and Selenium‐Containing Compounds Potentially Exhibiting Al Ion Conductivity

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