Solid-State Electrolytes: Revealing the Mechanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations

2014 ◽  
Vol 118 (13) ◽  
pp. 6668-6679 ◽  
Author(s):  
Katharina Meier ◽  
Teodoro Laino ◽  
Alessandro Curioni
Keyword(s):  
Solid State ◽  
First Principles ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
Li Ion ◽  
Solid State Electrolytes

Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li3OCl: insights from first principles calculations

2018 ◽  
Vol 6 (3) ◽  
pp. 1150-1160 ◽  
Author(s):  
Musheng Wu ◽  
Bo Xu ◽  
Xueling Lei ◽  
Kelvin Huang ◽  
Chuying Ouyang
Keyword(s):  
Solid State ◽  
Systematic Study ◽  
First Principles ◽  
First Principles Calculations ◽  
Transport Mechanisms ◽  
Bulk Properties ◽  
Ion Conductor ◽  
Fast Ion Conductor ◽  
Li Ion ◽  
Fast Ion

Systematic study on bulk properties, defect chemistry and Li-ion transport mechanisms of a Li3OCl fast-ion conductor.

Correlated Li-ion migration in the superionic conductor Li10GeP2S12

2021 ◽  
Author(s):  
Takeshi Yajima ◽  
Yoyo Hinuma ◽  
Satoshi Hori ◽  
Rui Iwasaki ◽  
Ryoji Kanno ◽  
...  
Keyword(s):  
Low Temperature ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
First Principles ◽  
Superionic Conductor ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
Ion Migration ◽  
Li Ion

A combination of single-crystal neutron diffraction experiments at low temperature and first-principles calculations revealed that a correlated migration of the densely packed Li ions governs the overall Li-ion conduction in Li10GeP2S12.

scholarly journals Computational screening of phosphite derivatives as high-performance additives in high-voltage Li-ion batteries

RSC Advances ◽  
2017 ◽  
Vol 7 (32) ◽  
pp. 20049-20056 ◽  
Author(s):  
Young-Kyu Han ◽  
Jaeik Yoo ◽  
Taeeun Yim
Keyword(s):  
High Voltage ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Computational Screening ◽  
Screening Protocol ◽  
Li Ion ◽  
Performance Additives ◽  
Additive Materials

We presented a computational screening protocol for the efficient development of cathode-electrolyte interphase (CEI)-forming additive materialsviathe first-principles calculations.

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

scholarly journals Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

2017 ◽  
Vol 30 (1) ◽  
pp. 163-173 ◽  
Author(s):  
Hanmei Tang ◽  
Zhi Deng ◽  
Zhuonan Lin ◽  
Zhenbin Wang ◽  
Iek-Heng Chu ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Interfacial Reactions ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations
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