Atomic Environment of Pt in Quasicrystal-Forming Zr₇₀Cu₂₉Pt₁ Metallic Glass

Abstract

The atomic configurations of the quasicrystal-forming ternary Zr₇₀Cu₂₉Pt₁ metallic glass were calculated by the combination of classical molecular dynamics (MD) and ab-initio MD simulations. The binary Zr₇₀Cu₃₀ was prepared by classical MD and then Pt atoms were inserted into the large voids of Zr₇₀Cu₃₀, 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 Zr₇₀Cu₂₉Pt₁ was analyzed by Voronoi polyhedral analysis modified 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 effective for the construction of the complicated structural models for glassy materials.