Yu. Ya. Gafner, S. L. Gafner, L. V. Redel, I. S. Zamulin
It is known that Cu3Au alloy nanoparticles are widely used in the catalysis of a wide variety of chemical reactions, since it has been experimentally determined that partial gold substitution of copper in many cases leads to an increase in catalytic activity. However, the surface electronic structure responsible for the reactivity of the alloy nanoparticles strongly depends on the atomic ordering in them. Therefore, to determine the catalytic properties theoretically, it is necessary to use the most real structural model corresponding to Cu3Au nanoparticles under the condition of various external influences. Based on this, the boundaries of thermal stability of the initial L12 phase in clusters of nano_alloy Cu3Au with a size of up to 8.0 nm were investigated by the molecular dynamics method using the modified tight binding potential TB_SMA. It is shown that under the influence of the temperature factor in Cu3Au clusters fcc is possible a structural transition L12 → FCC. It is concluded that, unlike macroscopic bodies in nanoparticles this transition occupies a wide temperature range.
nanoalloy, structure, computer simulation, tight binding