Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters

Yu.Ya. Gafner, S.L. Gafner, L.V. Redel, I.S. Zamulin
N.F. Katanov Khakas State University

DOI: 10.26456/pcascnn/2017.9.153

Abstract: Boundaries of thermal stability of the initial L12 phase in clusters of Cu3Au nano-alloy of up to 8 nm in size were investigated by molecular dynamics method using a modified tight-binding potential TB-SMA. It is shown that under the influence of the temperature factor FCC  structure in Cu3Au clusters is possible i.e. a structural transition L12 → FCC. It is concluded that, unlike macroscopic bodies this transition in nanoparticles occupies a wide temperature range.
Keywords: nanoalloy, structure, computer simulation, tight-binding potential.

Bibliography link:
Gafner, Yu.Ya. Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters / Yu.Ya. Gafner, S.L. Gafner, L.V. Redel, I.S. Zamulin // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2017. – I. 9. – P. 153-159.

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