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Spontaneous alloying in binary metal microclusters - A molecular dynamics study -

Yasushi Shimizu·Kensuke S. Ikeda·Shin-ichi Sawada
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Abstract

Microcanonical molecular dynamics study of the spontaneous alloying(SA), which is a manifestation of fast atomic diffusion in a nano-sized metal cluster, is done in terms of a simple two dimensional binary Morse model. Important features observed by Yasuda and Mori are well reproduced in our simulation. The temperature dependence and size dependence of the SA phenomena are extensively explored by examining long time dynamics. The dominant role of negative heat of solution in completing the SA is also discussed. We point out that a presence of melting surface induces the diffusion of core atoms even if they are solid-like. In other words, the {\it surface melting} at substantially low temperature plays a key role in attaining the SA.

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Yasushi Shimizu, Kensuke S. Ikeda, Shin-ichi Sawada. 2001-02-05. Spontaneous alloying in binary metal microclusters - A molecular dynamics study -. https://doi.org/10.1103/physrevb.64.075412

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