Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite

Research output: Contribution to journalArticleScientificpeer-review

18 Citations (Scopus)

Abstract

Mass transport in bulk -Cr2O3, -Fe2O3, Fe3O4 and FeCr2O4 has been studied by means of classical molecular dynamics (MD) simulations. Point defects were assumed to be responsible for ionic diffusion. The focus of this study were vacancies both in the cation and anion lattice (Schottky defects). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10-4 to 10-3 range were studied in the temperature range 1300 K-2000 K. Diffusion coefficients were calculated from mean square displacements. Activation energies for migration were determined from Arrhenius plots.
Original languageEnglish
Pages (from-to)10-17
JournalSolid State Ionics
Volume270
DOIs
Publication statusPublished - 2015
MoE publication typeA1 Journal article-refereed

Fingerprint

Ferrosoferric Oxide
Chromite
chromites
Hematite
Magnetite
Chromium
hematite
magnetite
Oxides
Vacancies
Molecular dynamics
chromium
molecular dynamics
ionic diffusion
Arrhenius plots
Defects
oxides
defects
Computer simulation
Point defects

Keywords

  • molecular dynamics
  • mass transport
  • migration energy
  • Schottky defects
  • ProperTune

Cite this

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title = "Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite",
abstract = "Mass transport in bulk -Cr2O3, -Fe2O3, Fe3O4 and FeCr2O4 has been studied by means of classical molecular dynamics (MD) simulations. Point defects were assumed to be responsible for ionic diffusion. The focus of this study were vacancies both in the cation and anion lattice (Schottky defects). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10-4 to 10-3 range were studied in the temperature range 1300 K-2000 K. Diffusion coefficients were calculated from mean square displacements. Activation energies for migration were determined from Arrhenius plots.",
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Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite. / Vaari, Jukka.

In: Solid State Ionics, Vol. 270, 2015, p. 10-17.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite

AU - Vaari, Jukka

N1 - Project code: 86103

PY - 2015

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N2 - Mass transport in bulk -Cr2O3, -Fe2O3, Fe3O4 and FeCr2O4 has been studied by means of classical molecular dynamics (MD) simulations. Point defects were assumed to be responsible for ionic diffusion. The focus of this study were vacancies both in the cation and anion lattice (Schottky defects). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10-4 to 10-3 range were studied in the temperature range 1300 K-2000 K. Diffusion coefficients were calculated from mean square displacements. Activation energies for migration were determined from Arrhenius plots.

AB - Mass transport in bulk -Cr2O3, -Fe2O3, Fe3O4 and FeCr2O4 has been studied by means of classical molecular dynamics (MD) simulations. Point defects were assumed to be responsible for ionic diffusion. The focus of this study were vacancies both in the cation and anion lattice (Schottky defects). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10-4 to 10-3 range were studied in the temperature range 1300 K-2000 K. Diffusion coefficients were calculated from mean square displacements. Activation energies for migration were determined from Arrhenius plots.

KW - molecular dynamics

KW - mass transport

KW - migration energy

KW - Schottky defects

KW - ProperTune

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DO - 10.1016/j.ssi.2014.11.027

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