Role of Zr in Cu-rich single-phase and nanocomposite Cu‒Zr: Molecular dynamics and experimental study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F25%3A43974026" target="_blank" >RIV/49777513:23520/25:43974026 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.commatsci.2024.113548" target="_blank" >https://doi.org/10.1016/j.commatsci.2024.113548</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2024.113548" target="_blank" >10.1016/j.commatsci.2024.113548</a>

Result language
angličtina
Original language name
Role of Zr in Cu-rich single-phase and nanocomposite Cu‒Zr: Molecular dynamics and experimental study
Original language description
The non-equilibrium atom-by-atom growth of Cu-rich Cu‒Zr thin films has been investigated by a combination of magnetron sputter deposition and molecular dynamics simulations. We focus on the role of Zr in the transition from large solid solution crystals through a nanocomposite (around ≈ 5 at.% Zr) to a metallic glass. We find, contrary to the assumption based on equilibrium phase diagram, that in this non-equilibrium case most of the grain refinement and most of the hardness enhancement (from 2.5‒3 to 4‒5 GPa) takes place in the compositional range (up to ≈ 3 at.% Zr) where many or even most Zr atoms (depending on the sputtering regime) are in the supersaturated solid solution rather than at the grain boundaries. The results are important for the design and understanding of technologically important nanostructured metallic films. In parallel, from the methodology point of view, the results include an early example of modelling the atom-by-atom nanocomposite growth.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20506 - Coating and films

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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