Albe, Karsten ; Benedek, R. ; Averback, R. S. ; Seidman, D. N. (2000)
Classical interatomic potential for Nb-alumina interfaces.
2000 MRS Fall Meeting.
Konferenzveröffentlichung, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Konferenzveröffentlichung |
|---|---|
| Erschienen: | 2000 |
| Autor(en): | Albe, Karsten ; Benedek, R. ; Averback, R. S. ; Seidman, D. N. |
| Art des Eintrags: | Bibliographie |
| Titel: | Classical interatomic potential for Nb-alumina interfaces |
| Sprache: | Englisch |
| Publikationsjahr: | 2000 |
| Ort: | Warendale, PA |
| Verlag: | MRS |
| Reihe: | Materials Research Society: Fall Meeting 2000. - Warendale, PA: MRS, 2001.- (MRS proceedings ; 654).- S. AA4.3.2 |
| Band einer Reihe: | 654 |
| Veranstaltungstitel: | 2000 MRS Fall Meeting |
| URL / URN: | http://dx.doi.org/10.1557/PROC-654-AA4.3.1 |
| Kurzbeschreibung (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. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 20 Nov 2008 08:25 |
| Letzte Änderung: | 05 Mär 2013 09:11 |
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