Effect of W in Cu-Zr-W thin films: Molecular dynamics simulations and experimental verification
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866911259500216320 |
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| author | Ataalite, Hassan Houska, Jiri Thakur, Deepika Cervena, Michaela Zeman, Petr |
| author_facet | Ataalite, Hassan Houska, Jiri Thakur, Deepika Cervena, Michaela Zeman, Petr |
| contents | 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 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 non-monotonic dependencies on the elemental composition and incident energy. Collectively, the results explain the role of W in modifying the structure and improving the mechanical performance of Cu-Zr metallic glasses, predict optimum compositions which maximize some of the mechanical properties, and contribute to the development of advanced materials for various applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_08264 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Effect of W in Cu-Zr-W thin films: Molecular dynamics simulations and experimental verification Ataalite, Hassan Houska, Jiri Thakur, Deepika Cervena, Michaela Zeman, Petr Materials Science 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 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 non-monotonic dependencies on the elemental composition and incident energy. Collectively, the results explain the role of W in modifying the structure and improving the mechanical performance of Cu-Zr metallic glasses, predict optimum compositions which maximize some of the mechanical properties, and contribute to the development of advanced materials for various applications. |
| title | Effect of W in Cu-Zr-W thin films: Molecular dynamics simulations and experimental verification |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.08264 |