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Effect of W in Cu-Zr-W thin films: Molecular dynamics simulations and experimental verification

Hassan Ataalite*, Jiri Houska, Deepika Thakur, Michaela Cervena, and Petr Zeman

  • Department of Physics and NTIS, European Centre of Excellence, University of West Bohemia in Pilsen, Univerzitni 8, 301 00 Pilsen, Czech Republic

  • *Contact author: hataali@ntis.zcu.cz
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Phys. Rev. Materials 10, 043402 – Published 8 April, 2026

DOI: https://doi.org/10.1103/53st-7q5j

Abstract

We investigate the effects of W incorporation into Cu-Zr thin film metallic glasses using molecular dynamics (MD) simulations combined with magnetron sputtering. All studies are carried out in the whole range of W concentrations (0 to 100 at.%) and the MD studies also in a wide range of incident energies (1 to 500 eV) and deposition angles (0 to 60∘). Calculated x-ray diffractograms, packing factor, short-range order (bonding fractions and coordination numbers), medium-range order (network ring and common neighbor statistics), and stress are correlated with measured x-ray diffractograms and technologically important properties (hardness, hardness/Young's modulus ratio, and elastic recovery). The simulations explain the experimental results at the atomic level and provide a lot of information that is not available experimentally. Special attention is paid to nonmonotonic dependencies on the elemental composition and incident energy. Collectively, the results explain the role of W in modifying the structure and improving the mechanical properties of Cu-Zr metallic glasses, predict optimum compositions which maximize some of these properties, and contribute to the development of advanced materials for various applications.

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Phys. Rev. Materials 10, 043402– Published 8 April, 2026
  • Received 11 November 2025
  • Accepted 19 March 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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