ALLOY SURFACE STRUCTURE: COMPUTER SIMULATIONS USING THE BFS METHOD

Guillermo Bozzolo and John Ferrante
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Guillermo Bozzolo: Analex Corporation, 3001 Aerospace Parkway, Brook Park, OH 44142-1003, USA;
John Ferrante: National Aeronautics and Space Administration, Lewis Research Center, Cleveland, OH 44135, USA

Surface Review and Letters (SRL), 1997, vol. 04, issue 05, 825-828

Abstract: The use of semiempirical methods for modeling alloy properties has proven to be difficult and limited. The two primary approaches to this modeling, the embedded atom method and the phenomenological method of Miedema, have serious limitations in the range of materials studied and the degree of success in predicting properties of such systems. Recently, a new method has been developed by Bozzolo, Ferrante and Smith (BFS) which has had considerable success in predicting a wide range of alloy properties. In this work, we reference previous BFS applications to surface alloy formation and alloy surface structure, leading to the analysis of binary and ternary Ni-based alloy surfaces. We present Monte Carlo simulation results of thin films of NiAl and Ni–Al–Ti alloys, for a wide range of concentration of the Ti alloying addition. The composition of planes close to the surface as well as bulk features are discussed.

Date: 1997
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DOI: 10.1142/S0218625X97000845

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