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

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.