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.

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

Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field

2019 ◽  
Vol 25 (6) ◽  
Author(s):  
Longzhen Guo ◽  
Zhijun Zhou ◽  
Liping Chen ◽  
Shiquan Shan ◽  
Zhihua Wang
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field
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