Molecular dynamics simulations of mass transport in chromium oxide scales

Research output: Chapter in Book/Report/Conference proceedingChapter or book articleProfessional

Abstract

Mass transport in bulk α-Cr2O3 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). Two parametrizations of the Buckingham potential were used to describe the interactions between ions. Defect concentrations between 8e-5 and 8e-4 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. The results were compared to
literature values for diffusion coefficients and parabolic growth constants.
Original languageEnglish
Title of host publicationMultiscale modelling and design for engineering application
EditorsTarja Laitinen, Kim Wallin
Place of PublicationEspoo
PublisherVTT Technical Research Centre of Finland
Pages63-77
ISBN (Electronic)978-951-38-7914-3
ISBN (Print)978-951-38-7913-6
Publication statusPublished - 2013
MoE publication typeD2 Article in professional manuals or guides or professional information systems or text book material

Publication series

SeriesVTT Technology
Number77
ISSN2242-1211

Fingerprint

chromium oxides
diffusion coefficient
molecular dynamics
ionic diffusion
defects
point defects
simulation
plots
activation energy
anions
cations
ions
interactions
temperature

Cite this

Vaari, J. (2013). Molecular dynamics simulations of mass transport in chromium oxide scales. In T. Laitinen, & K. Wallin (Eds.), Multiscale modelling and design for engineering application (pp. 63-77). Espoo: VTT Technical Research Centre of Finland. VTT Technology, No. 77
Vaari, Jukka. / Molecular dynamics simulations of mass transport in chromium oxide scales. Multiscale modelling and design for engineering application. editor / Tarja Laitinen ; Kim Wallin. Espoo : VTT Technical Research Centre of Finland, 2013. pp. 63-77 (VTT Technology; No. 77).
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Vaari, J 2013, Molecular dynamics simulations of mass transport in chromium oxide scales. in T Laitinen & K Wallin (eds), Multiscale modelling and design for engineering application. VTT Technical Research Centre of Finland, Espoo, VTT Technology, no. 77, pp. 63-77.

Molecular dynamics simulations of mass transport in chromium oxide scales. / Vaari, Jukka.

Multiscale modelling and design for engineering application. ed. / Tarja Laitinen; Kim Wallin. Espoo : VTT Technical Research Centre of Finland, 2013. p. 63-77 (VTT Technology; No. 77).

Research output: Chapter in Book/Report/Conference proceedingChapter or book articleProfessional

TY - CHAP

T1 - Molecular dynamics simulations of mass transport in chromium oxide scales

AU - Vaari, Jukka

PY - 2013

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N2 - Mass transport in bulk α-Cr2O3 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). Two parametrizations of the Buckingham potential were used to describe the interactions between ions. Defect concentrations between 8e-5 and 8e-4 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. The results were compared toliterature values for diffusion coefficients and parabolic growth constants.

AB - Mass transport in bulk α-Cr2O3 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). Two parametrizations of the Buckingham potential were used to describe the interactions between ions. Defect concentrations between 8e-5 and 8e-4 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. The results were compared toliterature values for diffusion coefficients and parabolic growth constants.

M3 - Chapter or book article

SN - 978-951-38-7913-6

T3 - VTT Technology

SP - 63

EP - 77

BT - Multiscale modelling and design for engineering application

A2 - Laitinen, Tarja

A2 - Wallin, Kim

PB - VTT Technical Research Centre of Finland

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Vaari J. Molecular dynamics simulations of mass transport in chromium oxide scales. In Laitinen T, Wallin K, editors, Multiscale modelling and design for engineering application. Espoo: VTT Technical Research Centre of Finland. 2013. p. 63-77. (VTT Technology; No. 77).