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Morphology transition mechanism from icosahedral to decahedral phase during growth of Cu nanoclusters
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 2, 020102- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Physical Society , 2015. Vol. 92, no 2, 020102- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-120270DOI: 10.1103/PhysRevB.92.020102ISI: 000357485400001OAI: oai:DiVA.org:liu-120270DiVA: diva2:843039
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [2012.0083]; Swedish Foundation for Strategic Research (SSF) program SRL Grant [10-0026]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]

Available from: 2015-07-24 Created: 2015-07-24 Last updated: 2017-12-04

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