Abstract
The reconversion reaction in an FeF2 nanoparticle is studied using reactive molecular dynamics simulations. The full atomistic reaction pattern is revealed, and the simulated charging curve shows three different regions consistent with experimental observation under the limitations of dynamic simulations. A possible phase, Li1-xFex/2F, is observed to form during charging which leads to expansion of the host LiF lattice. Furthermore, the effect of electronic transport is also studied, and it is found that the manner in which electrons leave the system during charging significantly affects the reaction pattern. (Figure Presented).
| Original language | English |
|---|---|
| Pages (from-to) | 15002-15007 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry C |
| Volume | 121 |
| Issue number | 28 |
| DOIs | |
| Publication status | Published - Jul 20 2017 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
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Reactive Molecular Dynamics Simulations of the Conversion and Reconversion Reactions in FeF2 Nanoparticles. / Ma, Ying; Garofalini, Steve.
In: Journal of Physical Chemistry C, Vol. 121, No. 28, 20.07.2017, p. 15002-15007.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Reactive Molecular Dynamics Simulations of the Conversion and Reconversion Reactions in FeF2 Nanoparticles
AU - Ma, Ying
AU - Garofalini, Steve
PY - 2017/7/20
Y1 - 2017/7/20
N2 - The reconversion reaction in an FeF2 nanoparticle is studied using reactive molecular dynamics simulations. The full atomistic reaction pattern is revealed, and the simulated charging curve shows three different regions consistent with experimental observation under the limitations of dynamic simulations. A possible phase, Li1-xFex/2F, is observed to form during charging which leads to expansion of the host LiF lattice. Furthermore, the effect of electronic transport is also studied, and it is found that the manner in which electrons leave the system during charging significantly affects the reaction pattern. (Figure Presented).
AB - The reconversion reaction in an FeF2 nanoparticle is studied using reactive molecular dynamics simulations. The full atomistic reaction pattern is revealed, and the simulated charging curve shows three different regions consistent with experimental observation under the limitations of dynamic simulations. A possible phase, Li1-xFex/2F, is observed to form during charging which leads to expansion of the host LiF lattice. Furthermore, the effect of electronic transport is also studied, and it is found that the manner in which electrons leave the system during charging significantly affects the reaction pattern. (Figure Presented).
UR - http://www.scopus.com/inward/record.url?scp=85025462589&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85025462589&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.7b02412
DO - 10.1021/acs.jpcc.7b02412
M3 - Article
AN - SCOPUS:85025462589
VL - 121
SP - 15002
EP - 15007
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 28
ER -