scholarly journals First Principles Investigation of NASICON-Structured LiTi2(PO4)3 and Mg0.5Ti2(PO4)3 Solid Electrolytes

2022 ◽  
pp. ArticleID:220115
Author(s):  
A M.A Fami ◽  
Keyword(s):  
First Principles ◽  
Solid Electrolytes

scholarly journals Li-ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of β-Li3PS4

2017 ◽  
Vol 5 (3) ◽  
pp. 1153-1159 ◽  
Author(s):  
Gopi Krishna Phani Dathar ◽  
Janakiraman Balachandran ◽  
Paul R. C. Kent ◽  
Adam J. Rondinone ◽  
P. Ganesh
Keyword(s):  
First Principles ◽  
Solid Electrolytes ◽  
Energy Landscape ◽  
Ionic Transport ◽  
Vibrational Entropy ◽  
Schematic Representation ◽  
Configurational Energy ◽  
Superionic Conductivity ◽  
Site Disorder ◽  
Li Ion

A schematic representation of the configurational energy landscape linking configurational and vibrational entropy to ionic transport.

scholarly journals First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes

2020 ◽  
Vol 32 (19) ◽  
pp. 8373-8381
Author(s):  
Randy Jalem ◽  
Akitoshi Hayashi ◽  
Fumika Tsuji ◽  
Atsushi Sakuda ◽  
Yoshitaka Tateyama
Keyword(s):  
First Principles ◽  
Solid Electrolytes ◽  
Conduction Mechanism ◽  
First Principles Calculation ◽  
Superionic Conduction

Computational screening and first-principles investigations of NASICON-type LixM2(PO4)3 as solid electrolytes for Li batteries

2018 ◽  
Vol 6 (6) ◽  
pp. 2625-2631 ◽  
Author(s):  
Xudong Zhao ◽  
Zihe Zhang ◽  
Xu Zhang ◽  
Bin Tang ◽  
Zhaojun Xie ◽  
...  
Keyword(s):  
First Principles ◽  
Solid Electrolytes ◽  
Computational Screening ◽  
Nasicon Type ◽  
Li Batteries

Li-containing NASICONs were screened from the Materials Project database and seven kinds of LixM2(PO4)3 are proposed as solid electrolytes for Li batteries.

Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles

2020 ◽  
Author(s):  
Alex Squires ◽  
Daniel Davies ◽  
Sunghyun Kim ◽  
David Scanlon ◽  
Aron Walsh ◽  
...  
Keyword(s):  
First Principles ◽  
Solid Electrolytes ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Dendrite Growth ◽  
Operating Conditions ◽  
Electronic Conductivities ◽  
Lithium Garnet ◽  
Lithium Dendrite ◽  
Lithium Garnets

Lithium-rich garnets such as Li7 La3 Zr2 O12 (LLZO) are promising solid electrolytes with potential applications in all–solid-state lithium-ion batteries. The practical use of lithium-garnet electrolytes is currently limited by pervasive lithium-dendrite growth during battery cycling, which leads to short-circuiting and cell failure. One proposed mechanism for dendrite growth is the reduction of lithium ions to lithium metal within the electrolyte. Lithium garnets have been proposed to be susceptible to this growth mechanism due to high electronic conductivities [Han et al. Nature Ener. 4 187, 2019]. The electronic conductivities of LLZO and other lithium-garnet solid electrolytes, however, are not yet well characterised. Here, we present a general scheme for calculating the intrinsic electronic conductivity of a nominally-insulating material under variable synthesis and operating conditions from first principles, and apply this to the prototypical lithium-garnet LLZO. Our model predicts that under typical battery operating conditions, electron and hole carrier-concentrations in bulk LLZO are negligible, irrespective of initial synthesis conditions, and electron and hole mobilities are low (<1 cm2 V−1 s−1 ). These results suggest that the bulk electronic conductivity of LLZO is not sufficiently high to cause bulk lithium-dendrite formation during cell operation. Any non-negligible electronic conductivity in lithium garnets is therefore likely due to extended defects or surface contributions.

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