Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
Imperial College London : B - Metallurgy and Materials
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Article title
Supercell size scaling of density functional theory formation energies of charged defects
Type
D - Journal article
Title of journal
Physical Review B
Article number
ARTN 024112
Volume number
79
Issue number
2
First page of article
-
ISSN of journal
1098-0121
Year of publication
2009
URL
-
Number of additional authors
3
Additional information
This research was inspired by the “conundrum conundrum”, the unexplained dependence of oxygen diffusion in the ubiquitous oxide alumina. It identifies significant errors in all previous calculations of point defect formation energies in alumina, and introduces a more accurate approach to dealing with the problem of calculating their values. The work highlights the importance of the Fermi energy and impurity-defect interactions, and led to our current grants from Leverhulme and the Office of Naval Research to study diffusion, grain boundaries and their relation to oxide scale growth.
Interdisciplinary
Yes
Cross-referral requested
-
Research group
None
Proposed double-weighted
No
Double-weighted statement
-
Reserve for a double-weighted output
No
Non-English
No
English abstract
-