日本金属学会誌

J. Japan Inst. Metals, Vol. 59, No. 9 (1995),
pp. 902-909

Monte Carlo Simulation of Structure Evolution in Binary Alloys

Tohru Watanabe and Hiroyuki Hoshina

Department of Industrial Chemistry, Faculty of Engineering, Tokyo Metropolitan University, Hachioji, Tokyo

Abstract:

There are five kinds of structures in binary alloys: two-phase structure, solid solution, metastable crystal, amorphous structure, and intermetallic compound. In this study, a Monte Carlo simulation was attempted for the formation of these structures. The main parameter in the algorithm of this simulation is the probability of the arrangement of different kinds of atoms neighboring each other during crystal growth. This parameter is closely related to the difference in the affinity between the same and different kinds of atoms. The high value of this parameter means that the affinity between two different kinds of atoms is higher than that between the same kind of atoms. In this situation, the formed solid has a long-range ordered structure. In contrast, when the value of this parameter is low, namely when the affinity between two different kinds of atoms is low, atoms of the same kind agglomerate and the formed solid has a phase separated structure. Other parameters are the size of each deposited atom, and the rate of nucleation. By combination of these parameters, all of the five kinds of structures mentioned above could be formed. From the results of this simulation, it is found that the affinity (chemical interaction) between atoms is the most important factor in the structure formation.


(Received January 27, 1995)

Keywords:

Monte Carlo simulation, binary alloy, structure, amorphous, thin film, crystal growth


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