This article is cited in 4 papers

Atomic clusters

Effect of disorder on the structure of small aluminum clusters during heat treatment

Yu. Ya. Gafner, V. S. Baidyshev, S. L. Gafner

N. F. Katanov Khakas State University

Abstract: The boundaries of thermal stability of the initial face-centered cubic (fcc) phase in perfect aluminum clusters with a diameter up to 3 nm have been investigated by the molecular dynamics method using a modified tight-binding (TB-SMA) potential. Based on the performed computer analysis, it has been concluded that, in most cases, for aluminum clusters with sizes up to $D= 2.5$ nm, the most stable configuration is the structure with pentagonal symmetry. With a further increase in the number of atoms, the fcc structure becomes more stable. The influence of the degree of disorder of nanocompacted aluminum particles up to 4 nm in diameter on the formation of a crystal structure during heat treatment has been analyzed. It has been shown that, under the effect of the temperature factor, the clusters undergo a transition from the initial fcc phase to other structural modifications, including those with pentagonal symmetry, even in the case of clusters with fairly large sizes.

 English version: Physics of the Solid State, 2015, 57:1, 188–196

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