Reactive Molecular Dynamics Simulations of the Conversion and Reconversion Reactions in FeF2 Nanoparticles

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 languageEnglish
Pages (from-to)15002-15007
Number of pages6
JournalJournal of Physical Chemistry C
Volume121
Issue number28
DOIs
Publication statusPublished - Jul 20 2017

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charging
Molecular dynamics
molecular dynamics
Nanoparticles
nanoparticles
Computer simulation
simulation
Electrons
expansion
curves
electronics
electrons

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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 journalArticle

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