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Atomistic Simulation of the Surface Energy of Spinel MgAl 2 O 4
Author(s) -
Fang Chang Ming,
Parker Stephen C.,
With Gijsbertus
Publication year - 2000
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2000.tb01516.x
Subject(s) - spinel , surface (topology) , relaxation (psychology) , materials science , surface energy , orientation (vector space) , ion , crystallography , chemistry , geometry , metallurgy , composite material , psychology , social psychology , mathematics , organic chemistry
Atomistic simulations with atomic potentials including anion polarizibility have been performed for the low‐index surfaces of spinel MgAl 2 O 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.