Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/9934
Title: Atomistic approach to predict the glass-forming ability in Zr-Cu-Al ternary metallic glasses
Authors: Yu, CY
Liu, XJ
Zheng, GP 
Niu, XR
Liu, CT
Keywords: First-principles calculations
Glass-forming ability
Metallic glasses
Molecular dynamics simulation
Issue Date: 2015
Publisher: Elsevier
Source: Journal of alloys and compounds, 2015, v. 627, p. 48-53 How to cite?
Journal: Journal of alloys and compounds 
Abstract: 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.
URI: http://hdl.handle.net/10397/9934
ISSN: 0925-8388
DOI: 10.1016/j.jallcom.2014.12.023
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