Transferable interaction model for Al2O3
A fully flexible ionic interaction model for alumina, Al2 O3, is developed. The model accounts for ionic polarizability and shape deformations up to the quadrupolar level. The parameters of the interaction potential are optimized by reference to ab initio density-functional theory (DFT)-based electr...
Main Authors: | Jahn, S, Madden, P, Wilson, M |
---|---|
Format: | Journal article |
Language: | English |
Published: |
2006
|
Similar Items
-
Dynamic simulation of pressure-driven phase transformations in crystalline Al(2)O(3)
by: Jahn, S, et al.
Published: (2004) -
Crystal structure and surface relaxation in Cr2O3 with a transferable oxide interaction potential
by: Rowley, A, et al.
Published: (1999) -
Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system
by: Jahn, S, et al.
Published: (2007) -
Transferable model for the atomistic simulation of Al2O3
by: Wilson, M, et al.
Published: (1996) -
Structure of liquid Al2O3 from a computer simulation model
by: Hemmati, M, et al.
Published: (1999)