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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | AA4.3.1-AA4.3.6 |
| Journal | Materials Research Society Symposium - Proceedings |
| Volume | 654 |
| State | Published - 2001 |
| Event | Structure Property Relationships of Oxide Surfaces and Interfaces - Boston, MA, United States Duration: Nov 27 2000 → Nov 29 2000 |
Funding
R. B. and D. N. S. were supported at Northwestern University by U. S. Department of Energy Grant DE-FG02-96ER45597/A004. A portion of the computational work was performed at the National Energy Research Supercomputer Center. K. A. and R. S. A. were supported by U.S. Department of Energy through the University of California under subcontract No. 341494.
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering