Computer simulations of thermal expansion in lanthanum-based perovskites

R. E. Williford, J. W. Stevenson, S. Y. Chou, L. R. Pederson

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Differential thermal expansion is important when two strongly bonded ceramics are subjected to high temperatures, as in solid oxide fuel cells. Free energy minimization (EM) and molecular dynamics (MD) techniques were used to simulate the thermal expansion of the perovskites (La, Ca)CrO3 and (La, Sr) (Co, Fe)O3 on the atomistic scale. This paper explores the use of empirical partial charge interatomic potentials to represent the partially covalent bonding in these materials. The EM simulations underpredicted the thermal expansion coefficients (CTEs) by up to 26% due to limitations in the potentials. The MD simulations predicted the CTEs to within 17% of experimental data for (La, Ca)CrO3. MD predictions of the CTEs for (La, Sr)(Co, Fe)O3 were significantly lower than the experimental data due to the approximate nature of the Co4+ and Fe4+ interatomic potentials. Improvements in these results are possible if more extensive databases become available for refining the potentials and effective charges.

Original languageEnglish
Pages (from-to)394-399
Number of pages6
JournalJournal of Solid State Chemistry
Volume156
Issue number2
DOIs
Publication statusPublished - 2001
Externally publishedYes

Fingerprint

Lanthanum
perovskites
lanthanum
Thermal expansion
Molecular dynamics
thermal expansion
computerized simulation
Computer simulation
molecular dynamics
Solid oxide fuel cells (SOFC)
Free energy
Refining
optimization
refining
solid oxide fuel cells
simulation
free energy
ceramics
coefficients
predictions

Keywords

  • Free energy minimization
  • Lanthanum calcium chromite
  • Lanthanum strontium cobalt iron oxide
  • Molecular dynamics
  • Partial charge models
  • Thermal expansion

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Williford, R. E., Stevenson, J. W., Chou, S. Y., & Pederson, L. R. (2001). Computer simulations of thermal expansion in lanthanum-based perovskites. Journal of Solid State Chemistry, 156(2), 394-399. https://doi.org/10.1006/jssc.2000.9011

Computer simulations of thermal expansion in lanthanum-based perovskites. / Williford, R. E.; Stevenson, J. W.; Chou, S. Y.; Pederson, L. R.

In: Journal of Solid State Chemistry, Vol. 156, No. 2, 2001, p. 394-399.

Research output: Contribution to journalArticle

Williford, RE, Stevenson, JW, Chou, SY & Pederson, LR 2001, 'Computer simulations of thermal expansion in lanthanum-based perovskites', Journal of Solid State Chemistry, vol. 156, no. 2, pp. 394-399. https://doi.org/10.1006/jssc.2000.9011
Williford, R. E. ; Stevenson, J. W. ; Chou, S. Y. ; Pederson, L. R. / Computer simulations of thermal expansion in lanthanum-based perovskites. In: Journal of Solid State Chemistry. 2001 ; Vol. 156, No. 2. pp. 394-399.
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