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Morphology transition mechanism from icosahedral to decahedral phase during growth of Cu nanoclusters

Alexey A. Tal, E. Peter Münger, and Igor A. Abrikosov
Phys. Rev. B 92, 020102(R) – Published 7 July 2015

Abstract

The morphology transition from the thermodynamically favorable to the unfavorable phase during growth of freestanding copper nanoclusters is studied by molecular dynamics simulations. We give a detailed description of the kinetics and thermodynamics of the process. A universal mechanism of a solid-solid transition, from icosahedral to decahedral morphology in the nanoclusters, is proposed. We show that a formation of distorted NC during the growth process with islands of incoming atoms localized in certain parts of the grown particle may shift the energy balance between Ih and Dh phases in favor of the latter leading to the morphology transition deep within the thermodynamic stability field of the former. The role of diffusion in the morphology transition is revealed. In particular, it is shown that fast diffusion should suppress the morphology transition and favor homogeneous growth of the nanoclusters.

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  • Received 13 March 2015
  • Revised 11 May 2015

DOI:https://doi.org/10.1103/PhysRevB.92.020102

©2015 American Physical Society

Authors & Affiliations

Alexey A. Tal1,2,*, E. Peter Münger1, and Igor A. Abrikosov1,2

  • 1Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden
  • 2Materials Modeling and Development Laboratory, National University of Science and Technology “MISIS,” 119049 Moscow, Russia

  • *aleta@ifm.liu.se

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Vol. 92, Iss. 2 — 1 July 2015

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