ALLOY SURFACE-STRUCTURE - COMPUTER-SIMULATIONS USING THE BFS METHOD

The use of semiempirical methods for modeling ahoy properties has prov en to be difficult and limited. The two primary approaches to this mod eling, the embedded atom method and the phenomenological method of Mie dema, have serious limitations in the range of materials studied and t he degree of success in predicting properties of such systems. Recentl y, a new method has been developed by Bozzolo, Ferrante and Smith (BFS ) which has had considerable success in predicting a wide range of all oy properties. In this work, we reference previous BFS applications to surface alloy formation and alloy surface structure, leading to the a nalysis of binary and ternary Ni-based alloy surfaces. We present Mont e 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 com position of planes close to the surface as well as bulk features are d iscussed.