Finite-size effects on the molecular dynamics simulation of fast-ion conductors: A case study of lithium garnet oxide Li7La3Zr2O12

Matthew J. Klenk, Wei Lai

Research output: Contribution to journalArticle

  • 4 Citations

Abstract

A useful tool to study ionic conduction mechanisms in fast-ion conductors is the molecular dynamics (MD) simulation performed on finite simulation cells with periodic boundary conditions. While there have been many studies of the effect of cell size on the thermodynamics and kinetics of simple liquids, the finite-size effect in fast-ion conductors remains elusive. This work presents a case study to investigate the finite-size effect on the phase transition, self-diffusivity, ionic conductivity, Haven ratio, thermodynamic factor, and Fickian diffusivity using lithium garnet oxide Li7La3Zr2O12 as a model material. It was found that cell sizes influence extracted thermodynamic and kinetic characteristics in different ways with magnitude ranging from weak to strong. For Li7La3Zr2O12, reliable properties can be obtained with a 3 × 3 × 3 (5184 atoms) cell.

LanguageEnglish (US)
Pages143-149
Number of pages7
JournalSolid State Ionics
Volume289
DOIs
StatePublished - Jun 1 2016

Profile

Garnets
Lithium
garnets
Oxides
Molecular dynamics
conductors
lithium
Thermodynamics
Ions
molecular dynamics
oxides
Computer simulation
cells
thermodynamics
diffusivity
Ionic conduction
ions
Kinetics
simulation
Ionic conductivity

Keywords

  • Fast-ion conductors
  • Finite-size effect
  • Haven ratio
  • Molecular dynamics
  • Thermodynamic factor

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Chemistry(all)

Cite this

Finite-size effects on the molecular dynamics simulation of fast-ion conductors : A case study of lithium garnet oxide Li7La3Zr2O12. / Klenk, Matthew J.; Lai, Wei.

In: Solid State Ionics, Vol. 289, 01.06.2016, p. 143-149.

Research output: Contribution to journalArticle

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