화학공학소재연구정보센터
Journal of Catalysis, Vol.167, No.2, 400-407, 1997
Microstructures of Bimetallic Clusters - Bond Order Metal Simulator for Disordered Alloys
Experimental bulk mixing data on disordered bimetallics of Ni, Cu, Ph, Pd, Ag, Ir, Pt, and Au are used to parametrize the recently developed bond order metal simulator (BOS-mixing) model, including a full error analysis. This model characterizes the variation of metal-metal bond strength with number and type of atomic neighbors. The model is shown to accurately ht experimental mixing energy curves as a function of composition irrespective of whether the curves are symmetric or asymmetric around the 50% value. As an illustration of the utility of the BOS-mixing model, we predict the microstructures of bimetallic clusters with 201 atoms (or 61% dispersion) and a composition of 50%-50%. The examples demonstrate how differences in surface energy, mixing energy, and mixing entropy either compete or cooperate in determining the microstructure of small bimetallic clusters.