Role of Al in Cu–Zr–Al thin film metallic glasses: molecular dynamics and experimental study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F23%3A43968274" target="_blank" >RIV/49777513:23520/23:43968274 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.commatsci.2023.112104" target="_blank" >https://doi.org/10.1016/j.commatsci.2023.112104</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2023.112104" target="_blank" >10.1016/j.commatsci.2023.112104</a>

Result language
angličtina
Original language name
Role of Al in Cu–Zr–Al thin film metallic glasses: molecular dynamics and experimental study
Original language description
The paper deals with the role of Al in thin film metallic glasses based on Cu and Zr. We employ a combination of molecular dynamics simulations of the atom-by-atom growth process with magnetron sputtering. We use the previously studied composition Cu0.46Zr0.54 as a starting point, and focus on the effect of Al incorporation into Cu0.46Zr0.54 (simulations) and Cu0.46(Zr+Hf)0.54 (sputtering). We go beyond the state-of-the-art by quantifying the homogeneity, densification, short-range order (bonding preferences and coordination numbers), medium-range order (common neighbor and network ring statistics), and functional properties (hardness, Young's modulus, glass transition temperature, and crystallization temperature) in a wide range of Al contents (0 to 20 at.%) and growth conditions. We identify the key building blocks of Cu–Zr–Al: icosahedral clusters (12 vertices) centered around Cu and Al, and supraicosahedral clusters (16 vertices) centered around Zr. The atomic-scale simulations provide a lot of information not accessible experimentally and explain the experimental data.
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
<a href="/en/project/GA22-18760S" target="_blank" >GA22-18760S: Novel functional thin-film materials based on metallic glasses and dual-phase structure</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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