Abstract
The concentration dependence of the atomic structure and glass formation process of Zr100-xPtx (10 ≤ x ≤ 60) alloys were investigated by molecular dynamics simulations in this study. The agreement between the structural functions and the experimental data showed that the local order is reliably predicted. It was observed that the Zr40Pt60 alloy has the highest glass transition temperature and the fraction of crystal-like clusters. Common neighbor analysis revealed that the icosahedra and icosahedra-like clusters are more frequent for x < 50 concentrations, while bcc-like clusters are effective for x ≥ 50. It was seen that the local environment around Pt atoms would be more flexible, while Zr atoms would more easily adopt a preferential local packing according to their preferences. Present findings suggest that the strong chemical affinity between Zr and Pt plays an influential role in the nucleation of local structure in the system, and the addition of Pt weakens the icosahedra short-range order.
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