Atomic Environment of Pt in Quasicrystal-Forming Zr70Cu29Pt1 Metallic Glass

The atomic con fi gurations of the quasicrystal-forming ternary Zr 70 Cu 29 Pt 1 metallic glass were calculated by the combination of classical molecular dynamics (MD) and ab-initio MD simulations. The binary Zr 70 Cu 30 was prepared by classical MD and then Pt atoms were inserted into the large voids of Zr 70 Cu 30 , followed by relaxation using ab-initio MD. The coordination number of Pt atoms increased due to relaxation and reached a level comparable to that of Cu. The obtained structural model of Zr 70 Cu 29 Pt 1 was analyzed by Voronoi polyhedral analysis modi fi ed especially for shell structures. We then compared Pt-centered polyhedra and Bergman-type atomic clusters formed in quasicrystals. The combined method of classical and ab-initio MD simulations is e ff ective for the construction of the complicated structural models for glassy materials. [doi:10.2320 / matertrans.MT-M2024007]