Hostname: page-component-586b7cd67f-r5fsc Total loading time: 0 Render date: 2024-11-25T15:31:07.681Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

[1] Hosson, J. Th. M. De, Groen, H. B., Kooi, B. J., Vitek, V., Acta Mater. 47, 4077 (1999).Google Scholar
[2] Finnis, M. W., J. Phys.: Condens. Matter 8, 5811 (1996).Google Scholar
[3] Purton, J., Parker, S. C., and Bullett, D. W., J. Phys.: Condens. Matter 9, 5709 (1997); J. A. Purton, D. M. Bird, S. C. Parker, and D. W. Bullett, J. Chem. Phys. 110, 8090 (1999).Google Scholar
[4] Baskes, M. I., Phys. Rev. B 46, 2727 (1992).Google Scholar
[5] Baskes, M. I., Mater. Chem. Phys. 50, 152 (1997).Google Scholar
[6] Gutekunst, G., Mayer, J., and Rühle, M., Phil. Mag. A 75, 1329 (1997).Google Scholar
[7] Gutekunst, G., Mayer, J., Vitek, V., and Rühle, M., Phil. Mag. A 75, 1357 (1997).Google Scholar
[8] Levay, A., Möbus, G., Vitek, V., Rühle, M., and Tichy, G., Acta mater. 47, 4143 (1999).Google Scholar
[9] Batirev, I. G., Alavi, A., Finnis, M. W., and Deutsch, T., Phys. Rev. Lett. 82, 1510 (1999).Google Scholar
[10] Zhang, W. and Smith, J. R., Phys. Rev. B 61, 16883 (2000)Google Scholar
[11] Baskes, M. I., Sandia National Laboratories Report SAND 96-8484 (1996).Google Scholar
[12] Angelo, J. and Baskes, M. I., Interface Sci. 4, 47 (1996).Google Scholar
[13] Lee, B.J. and Baskes, M. I., Phys. Rev. B 62, 8564 (2000).Google Scholar
[14] Ito, T., Khor, K. E. and Sarma, S. Das, Phys. Rev. B 41, 3893 (1990).Google Scholar