2018
DOI: 10.1063/1.5011378
|View full text |Cite
|
Sign up to set email alerts
|

Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries

Abstract: Alloying of anions is a promising engineering strategy for tuning ionic conductivity in halide-based inorganic solid electrolytes. We explain the alloying effects in Li3InBr6−xClx, in terms of strain, chemistry, and microstructure, using first-principles molecular dynamics simulations and electronic structure analysis. We find that strain and bond chemistry can be tuned through alloying and affect the activation energy and maximum diffusivity coefficient. The similar conductivities of the x = 3 and x = 6 compo… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1

Citation Types

1
51
0

Year Published

2018
2018
2024
2024

Publication Types

Select...
9

Relationship

1
8

Authors

Journals

citations
Cited by 38 publications
(52 citation statements)
references
References 28 publications
1
51
0
Order By: Relevance
“…We note that significant deviations in the polarization of Br and Cl were also shown to be correlated with Li + diffusion events in our previous work on Li 3 InBr 6 and Li 3 InBr 6−x Cl x [41,42].…”
Section: (C) Polarization Effects On Vacancy Interactionssupporting
confidence: 68%
“…We note that significant deviations in the polarization of Br and Cl were also shown to be correlated with Li + diffusion events in our previous work on Li 3 InBr 6 and Li 3 InBr 6−x Cl x [41,42].…”
Section: (C) Polarization Effects On Vacancy Interactionssupporting
confidence: 68%
“…Another material, Li 3 InCl 6 , has been reported to have a RT conductivity of approximately 1 mS/cm, making it a correct model prediction. 9 Very little is reported in the literature regarding the remaining 19 materials to our knowledge.…”
mentioning
confidence: 99%
“…DFT-MD of Zevgolis et al9 for Li 3 InCl 6 ). Aside from Li 3 InCl 6 and Li 6 Ho(BO 3 ) 3 , none of these materials have reported DFT or experimental conductivity values in the literature to our…”
mentioning
confidence: 99%
“…These factors include the role of various forms of inherent crystallographic disorder within the host-framework substructure [18,[26][27][28] and the presence of occupational disorder of the mobile-ion species across available sites [29][30][31]. Other studies have analysed fast-ion conduction by considering ways in which a given system may be 'frustrated', where competing energetic considerations prevent the mobile ions from adopting a single ordered low-energy configuration, with these mobile ions instead sampling a large number of disordered configurations with similar energies [18,26,[32][33][34][35]. In other materials, fast-ion conduction has been associated with specific hostframework dynamics, such as dynamical 'breathing' of diffusion-limiting bottlenecks [22], or polyanion rotations that may directly couple to the motion of the charge-carrying ions [24,[36][37][38].…”
Section: Introductionmentioning
confidence: 99%