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The nature of the atomic-level structure in the binary Cu-Zr metallic glasses and the ternary Cu-Zr-Al(Ag) metallic glasses

Dr. SHA Zhendong

E-mail address: shaz@ ihpc.a-star.edu.sg

Institute of High Performance Computing, 1 Fusionopolis Way, 16-16 Connexis 138632, Singapore

Ab initio simulations on the basic clusters in the best glass formers of Cu-Zr metallic glasses (MGs) provide the most straightforward evidence that a gap in the density of states (DOSs) at the Fermi level is observed. We establish a direct connection between the electronic structure of the basic clusters in MGs and the glass-forming ability (GFA) of MGs, providing a new avenue to examine the GFA of MGs. [1]

Their further ab initio simulations on the basic polyhedral clusters in the best glass formers of the ternary Cu-Zr-Al(Ag) MGs have also been performed. The one thing in common of these basic polyhedral clusters in the binary Cu-Zr system and the ternary Cu-Zr-Al(Ag) system is the electronic stability, instead of the traditional viewpoint of topological stability. [2]

Their findings provide a check for the atomic structural models of MGs, and have implications for understanding the formation and properties of MGs.


References:
1: Z. D. Sha, et al., Intermetallic (2012) in press
2: Z. D. Sha, et al., under review