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Title: Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+x Al x Ti 2−x (PO 4 ) 3 (LATP)

Using a ReaxFF reactive force field, we investigated the composition-dependent ionic conductivity and the Li migration behaviors in Li 1+x Al x Ti 2−x (PO 4 ) 3 solid electrolyte.
Authors:
ORCiD logo [1] ;  [1] ; ORCiD logo [1] ;  [2] ;  [3] ;  [3] ; ORCiD logo [1]
  1. Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA
  2. Department of Chemical Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA
  3. Department of Materials Science and Engineering, Materials Research Institute, Pennsylvania State University, University Park, Pennsylvania 16802
Publication Date:
Grant/Contract Number:
AR0000766
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 34; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1464965

Shin, Yun Kyung, Sengul, Mert Y., Jonayat, A. S. M., Lee, Wonho, Gomez, Enrique D., Randall, Clive A., and Duin, Adri C. T. van. Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+x Al x Ti 2−x (PO 4 ) 3 (LATP). United Kingdom: N. p., Web. doi:10.1039/C8CP03586E.
Shin, Yun Kyung, Sengul, Mert Y., Jonayat, A. S. M., Lee, Wonho, Gomez, Enrique D., Randall, Clive A., & Duin, Adri C. T. van. Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+x Al x Ti 2−x (PO 4 ) 3 (LATP). United Kingdom. doi:10.1039/C8CP03586E.
Shin, Yun Kyung, Sengul, Mert Y., Jonayat, A. S. M., Lee, Wonho, Gomez, Enrique D., Randall, Clive A., and Duin, Adri C. T. van. 2018. "Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+x Al x Ti 2−x (PO 4 ) 3 (LATP)". United Kingdom. doi:10.1039/C8CP03586E.
@article{osti_1464965,
title = {Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+x Al x Ti 2−x (PO 4 ) 3 (LATP)},
author = {Shin, Yun Kyung and Sengul, Mert Y. and Jonayat, A. S. M. and Lee, Wonho and Gomez, Enrique D. and Randall, Clive A. and Duin, Adri C. T. van},
abstractNote = {Using a ReaxFF reactive force field, we investigated the composition-dependent ionic conductivity and the Li migration behaviors in Li 1+x Al x Ti 2−x (PO 4 ) 3 solid electrolyte.},
doi = {10.1039/C8CP03586E},
journal = {Physical Chemistry Chemical Physics},
number = 34,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

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