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Atomistic Simulation of Defect Structures and Ion Transport in α‐Fe 2 O 3 and α‐Cr 2 O 3
Author(s) -
CATLOW C. RICHARD A.,
CORISH JOHN,
HENNESSY JOHN,
MACKRODT WILLIAM C.
Publication year - 1988
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.1151-2916.1988.tb05758.x
Subject(s) - ion , arrhenius equation , materials science , lattice (music) , crystallography , analytical chemistry (journal) , chemistry , activation energy , physics , organic chemistry , acoustics , chromatography
Computer‐modelling techniques are applied to the calculation of defect formation and migration energies in α‐Fe 2 O 3 and α‐Cr 2 O 3 : both electronic and lattice defects are considered. The results are used to predict Arrhenius energies for cation and anion migration in different composition and temperature regimes and show reasonable agreement with experimental data where these are available.