Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field

2017 ◽  
Vol 8 (13) ◽  
pp. 2812-2818 ◽  
Author(s):  
Kang-Seop Yun ◽  
Sung Jin Pai ◽  
Byung Chul Yeo ◽  
Kwang-Ryeol Lee ◽  
Sun-Jae Kim ◽  
...  
Keyword(s):  
Force Field ◽  
Solid Electrolyte ◽  
Lithium Ion Battery ◽  
Solid Electrolyte Interphase ◽  
Lithium Ion ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Simulation Protocol ◽  
Reaxff Reactive Force Field ◽  
Silicon Based

Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study

2020 ◽  
Vol 152 (18) ◽  
pp. 184301
Author(s):  
Md Jamil Hossain ◽  
Gorakh Pawar ◽  
Boryann Liaw ◽  
Kevin L. Gering ◽  
Eric J. Dufek ◽  
...  
Keyword(s):  
Force Field ◽  
Field Study ◽  
Lithium Ion Battery ◽  
Lithium Ion ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)

2018 ◽  
Vol 20 (34) ◽  
pp. 22134-22147 ◽  
Author(s):  
Yun Kyung Shin ◽  
Mert Y. Sengul ◽  
A. S. M. Jonayat ◽  
Wonho Lee ◽  
Enrique D. Gomez ◽  
...  
Keyword(s):  
Ionic Conductivity ◽  
Force Field ◽  
Solid Electrolyte ◽  
Lithium Ion ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Ion Conducting

Using a ReaxFF reactive force field, we investigated the composition-dependent ionic conductivity and the Li migration behaviors in Li1+xAlxTi2−x(PO4)3 solid electrolyte.

Sign in / Sign up

Export Citation Format

Share Document