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Classical interatomic potential for Nb-alumina interfaces

Albe, Karsten and Benedek, R. and Averback, R. S. and Seidman, D. N. (2000):
Classical interatomic potential for Nb-alumina interfaces.
Warendale, PA, MRS, In: 2000 MRS Fall Meeting, In: Materials Research Society: Fall Meeting 2000. - Warendale, PA: MRS, 2001.- (MRS proceedings ; 654).- S. AA4.3.2, [Online-Edition: http://dx.doi.org/10.1557/PROC-654-AA4.3.1],
[Conference or Workshop Item]

Abstract

A modified-embedded-atom-method (MEAM) potential is derived for the ternary system Al-O-Nb in order to simulate the model oxide-metal interface sapphire-niobium. In the present work, MEAM parameters for Al and O given by Baskes were adopted, and the parameters for Nb are adjusted to match experimental data for pure Nb and calculated properties for Nb oxides and aluminides. The properties for niobium oxides and aluminides were obtained from local- density-functional-theory (LDFT) calculations. The resultant potential was tested in simulations for the Nb(111)/α -alumina(0001) interface. MEAM predictions of the work of separation and the interlayer relaxations for two interface terminations are in excellent agreement with LDFT calculations. The MEAM potential therefore appears suitable for large-scale computer simulation of oxide-metal interface properties.

Item Type: Conference or Workshop Item
Erschienen: 2000
Creators: Albe, Karsten and Benedek, R. and Averback, R. S. and Seidman, D. N.
Title: Classical interatomic potential for Nb-alumina interfaces
Language: English
Abstract:

A modified-embedded-atom-method (MEAM) potential is derived for the ternary system Al-O-Nb in order to simulate the model oxide-metal interface sapphire-niobium. In the present work, MEAM parameters for Al and O given by Baskes were adopted, and the parameters for Nb are adjusted to match experimental data for pure Nb and calculated properties for Nb oxides and aluminides. The properties for niobium oxides and aluminides were obtained from local- density-functional-theory (LDFT) calculations. The resultant potential was tested in simulations for the Nb(111)/α -alumina(0001) interface. MEAM predictions of the work of separation and the interlayer relaxations for two interface terminations are in excellent agreement with LDFT calculations. The MEAM potential therefore appears suitable for large-scale computer simulation of oxide-metal interface properties.

Series Name: Materials Research Society: Fall Meeting 2000. - Warendale, PA: MRS, 2001.- (MRS proceedings ; 654).- S. AA4.3.2
Volume: 654
Place of Publication: Warendale, PA
Publisher: MRS
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Event Title: 2000 MRS Fall Meeting
Date Deposited: 20 Nov 2008 08:25
Official URL: http://dx.doi.org/10.1557/PROC-654-AA4.3.1
License: [undefiniert]
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