| Autor: |
Shinya Kudo, Akihiko Hirata |
| Předmět: |
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| Zdroj: |
Materials Transactions; 2024, Vol. 65 Issue 7, p723-727, 5p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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