Molecular dynamics and experimental study of the growth, structure and properties of Zr-Cu films
J Houska and P Machanova and M Zitek and P Zeman, JOURNAL OF ALLOYS AND COMPOUNDS, 828, 154433 (2020).
Extensive molecular dynamics simulations of the atom-by-atom growth of Zr-Cu films were performed in a wide range of compositions, energies and growth templates. The results are correlated with and used to explain experimental results obtained using magnetron sputtering of the same films. After the identification of compositional ranges corresponding to crystalline and amorphous films, we particularly focus on the evolution of characteristics of the amorphous compositions. The quantities of interest include resputtering during the film growth, surface composition, densification, crystallinity, homogeneity, short-range order (bonding statistics and coordination numbers), medium-range order (ring statistics and common neighbor statistics) and functional properties (hardness and glass transition temperature). The results are important for understanding the structures and properties of Zr-Cu films in general and Zr-Cu metallic glasses in particular, and for the design of pathways for their preparation. (c) 2020 Elsevier B.V. All rights reserved.
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