Atomistic approach to predict the glass-forming ability in Zr-Cu-Al ternary metallic glasses

C. Y. Yu, X. J. Liu, Guangping Zheng, X. R. Niu, C. T. Liu

Research output: Journal article publicationJournal articleAcademic researchpeer-review

22 Citations (Scopus)


Prediction of composition-dependent glass-forming ability (GFA) remains to be a key scientific challenge in the metallic-glass community, especially in multi-component alloy systems. In the present study, we apply an atomistic approach to predict the trend of GFA effectively in the Zr-Cu-Al ternary alloy system from alloy compositions alone. This approach is derived from the first-principles calculations based on the density-functional theory and molecular dynamic (MD) simulations. By considering of both the thermodynamic and atomic-structure induced kinetic effects, the predicted GFA trend from this approach shows an excellent agreement with experimental data available in this alloy system, manifesting its capability of seeking metallic glasses with superior GFA in ternary alloy systems.
Original languageEnglish
Pages (from-to)48-53
Number of pages6
JournalJournal of Alloys and Compounds
Publication statusPublished - 5 Apr 2015


  • First-principles calculations
  • Glass-forming ability
  • Metallic glasses
  • Molecular dynamics simulation

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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