Atomistic simulation of the surface energy of spinel MgAl 2O 4

Chang Ming Fang, Stephen C. Parker, Gijsbertus De With

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Abstract

Atomistic simulations with atomic potentials including anion polarizibility have been performed for the low-index surfaces of spinel MgAl 2O 4 with various terminations. The calculations show that for the most stable surface the surface energy is 2.27 J/m 2 for the {100}, about 2.85 J/m 2 for the {110}, and 3.07 J/m 2 for the {111} orientation. The ratio between the experimental values to the calculated relaxed surface energies is about 1.5. Strong surface relaxation was found for the {110} and {111} orientation but only moderate surface relaxation for the {100} surface.

Original languageEnglish
Pages (from-to)2082-2084
Number of pages3
JournalJournal of the American Ceramic Society
Volume83
Issue number8
DOIs
Publication statusPublished - 1 Aug 2000

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Interfacial energy
Surface relaxation
Anions
Negative ions
spinell

Cite this

Fang, Chang Ming ; Parker, Stephen C. ; De With, Gijsbertus. / Atomistic simulation of the surface energy of spinel MgAl 2O 4. In: Journal of the American Ceramic Society. 2000 ; Vol. 83, No. 8. pp. 2082-2084.
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Atomistic simulation of the surface energy of spinel MgAl 2O 4. / Fang, Chang Ming; Parker, Stephen C.; De With, Gijsbertus.

In: Journal of the American Ceramic Society, Vol. 83, No. 8, 01.08.2000, p. 2082-2084.

Research output: Contribution to journalArticleAcademicpeer-review

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AB - Atomistic simulations with atomic potentials including anion polarizibility have been performed for the low-index surfaces of spinel MgAl 2O 4 with various terminations. The calculations show that for the most stable surface the surface energy is 2.27 J/m 2 for the {100}, about 2.85 J/m 2 for the {110}, and 3.07 J/m 2 for the {111} orientation. The ratio between the experimental values to the calculated relaxed surface energies is about 1.5. Strong surface relaxation was found for the {110} and {111} orientation but only moderate surface relaxation for the {100} surface.

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