Kinetics of surface segregation in metallic alloys with first-principles interaction parameters
- Florida Atlantic Univ., Boca Raton, FL (United States). Dept. of Physics
- Univ. Louis Pasteur, Strasbourg (France)
The authors report the results of Monte Carlo simulations of the kinetics of surface segregation at the (001) face of CuNi and MoW alloys. These two systems were selected because they are based on different lattice structures and show contrasting segregation behavior: CuNi exhibits a monotonic profile, while that of MoW is oscillatory. To describe the energetics they have determined a set of effective cluster interactions (ECI) which govern the ordering or clustering tendencies of these alloys. The ECI were obtained by means of tight-binding electronic structure calculations in which no adjustable or experimentally determined parameters were used. Equilibrium segregation profiles are calculated and a series of quenches are performed. The layer concentrations are studied as a function of time and the existence of metastable phases in the surface region is investigated.
- Sponsoring Organization:
- North Atlantic Treaty Organization, Brussels (Belgium)
- OSTI ID:
- 479326
- Report Number(s):
- CONF-951155-; ISBN 1-55899-301-0; TRN: 97:010472
- Resource Relation:
- Conference: Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 27 Nov - 1 Dec 1995; Other Information: PBD: 1996; Related Information: Is Part Of Thermodynamics and kinetics of phase transformations; Im, J.S. [ed.] [Columbia Univ., New York, NY (United States)]; Park, B. [ed.] [Georgia Inst. of Tech., Atlanta, GA (United States)]; Greer, A.L. [ed.] [Cambridge Univ. (United Kingdom)]; Stephenson, G.B. [ed.] [Argonne National Lab., IL (United States)]; PB: 697 p.; Materials Research Society symposium proceedings, Volume 398
- Country of Publication:
- United States
- Language:
- English
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