Abstract
The recently developed direct configurational averaging method is used in the calculation of thermodynamic properties of Ag-Pd alloy. This formalism is applied in electronically self-consistent calculation, and bulk properties as well as segregation profile near the surface are calculated. We discuss the determination of surface energies for the (001) and (111) orientations of the Ag0.25Pd0.75 alloy and compare these results with theoretical and experimental data.
Original language | English (US) |
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Pages (from-to) | 826-831 |
Number of pages | 6 |
Journal | Surface Science |
Volume | 307-309 |
Issue number | PART B |
DOIs | |
State | Published - Apr 20 1994 |
Funding
This work has been partly supported by a NATO research grant. D. de Fontaine is supported by the Director, Office of Energy Research, Materials Science Division, US Department of Energy under Contract No. DE-AC03-76SF00098. Support from CIRIL, for technical assistance, and CNI/MAT, for providing computing means, is greatly appreciated.
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry