Free-energy analysis of the Zr-Ni-Al bulk metallic glass from the local atomic arrangements of the relevant crystals

Tsunehiro Takeuchi, Sakura Nakano, Masashi Hasegawa, Kazuo Soda, Hirokazu Sato, Uichiro Mizutani, Keiji Itoh, Toshiharu Fukunaga

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Free-energy of Zr-Ni-Al bulk metallic glass (BMG) was estimated by making full use of coordination clusters in the relevant crystals. The clusters in the BMG were determined by using the BMG's experimentally determined radial distribution functions, and the electronic structure of the identified clusters was calculated by the DVXα cluster calculation. The local atomic arrangements in the Zr-Ni-Al BMG are found to be characterized by the prism clusters with Zr or Ni atom in their center and the Kasper polyhedrons about Al atoms. It was conclude, as a consequence of the present analysis, that the Zr-Ni-Al BMG are stabilized by the low internal-energy of the constituent local atomic clusters assisted by the large entropy caused by the freedom in the bond-direction between the prism clusters and the Kasper polyhedrons.

Original languageEnglish
Pages (from-to)2791-2798
Number of pages8
JournalMaterials Transactions
Issue number12
Publication statusPublished - Dec 1 2005
Externally publishedYes



  • Electronic structure
  • Entropy
  • Free energy
  • Internal energy
  • Local atomic arrangements
  • Metallic glass
  • Zirconium-nickel-aluminum

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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