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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal

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Original languageEnglish
Pages (from-to)48-53
Journal / PublicationJournal of Alloys and Compounds
Online published13 Dec 2014
Publication statusPublished - 5 Apr 2015


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.

Research Area(s)

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