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Codoping and Grain‐Boundary Cosegregation of Substitutional Cations in α‐Al 2 O 3 : A Density‐Functional‐Theory Study
Author(s) -
Elsässer Christian,
Elsässer Traude
Publication year - 2005
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.1551-2916.2004.00056.x
Subject(s) - corundum , density functional theory , grain boundary , impurity , materials science , ab initio , electronic structure , dopant , crystallography , chemical physics , condensed matter physics , computational chemistry , chemistry , microstructure , doping , metallurgy , physics , optoelectronics , organic chemistry
The rhombohedral twin boundary of Corundum is used as a model interface for a theoretical case study of codoping and grain‐boundary cosegregation of substitutional aliovalent and isovalent cations in Alumina ceramics. This highly ordered interface exemplifies (a) a computational ab initio analysis of electronic structures and total energies by means of the density functional theory, and (b) detailed microscopic insights into fundamental mechanisms of structure and bonding at interfaces related to substitutional cation impurities and dopants.