1. Atomic Environment of Pt in Quasicrystal-Forming Zr70Cu29Pt1 Metallic Glass.
- Author
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Shinya Kudo and Akihiko Hirata
- Subjects
ATOMIC clusters ,COPPER ,STRUCTURAL models ,QUASICRYSTALS ,METALLIC glasses ,MOLECULAR dynamics - Abstract
The atomic configurations of the quasicrystal-forming ternary Zr
70 Cu29 Pt1 metallic glass were calculated by the combination of classical molecular dynamics (MD) and ab-initio MD simulations. The binary Zr70 Cu30 was prepared by classical MD and then Pt atoms were inserted into the large voids of Zr70 Cu30 , 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 Zr70 Cu29 Pt1 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. [ABSTRACT FROM AUTHOR]- Published
- 2024
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