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Classical Interatomic Potential for Nb-Alumina Interfaces

Published online by Cambridge University Press:  21 March 2011

K. Albe ,
R. Benedek ,
D. N. Seidman  and
R.S. Averback
K. Albe
Affiliation:
Institut für Materialwissenschaften, Technische Universitäat Darmstadt, Petersenstr. 23, D-64287 Darmstadt, Germany Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA
R. Benedek
Affiliation:
Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA
D. N. Seidman
Affiliation:
Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA
R.S. Averback
Affiliation:
Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 654: Symposia AA – Structure-Property Relationships of Oxide Surfaces & Interfaces , 2000 , AA4.3.1
Copyright
Copyright © Materials Research Society 2001

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