Predicted atomic arrangement of Mg67Zn28Ca5 and Ca50Zn30Mg20 bulk metallic glasses by atomic simulation

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

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Original languageEnglish
Pages (from-to)23-31
Journal / PublicationJournal of Non-Crystalline Solids
Online published3 Feb 2014
Publication statusPublished - 15 Mar 2014
Externally publishedYes


The microstructures of Mg-based Mg67Zn28Ca5 and Ca-based Ca50Zn30Mg20 bulk metallic glasses are predicted by the simulated-annealing basin-hopping method with the tight-binding potential function. The parameters of Mg, Zn, and Ca, and the cross-element pairs of the TB potential are first fitted by the force-matching method with the reference data from experimental results and the density functional theory calculation. The structures from the SABH methods reveal that the average bond lengths of different atomic pairs are almost the same for these two BMGs. However, the microstructures found by the Honeycutt-Anderson pair analysis are very different. For Mg67Zn28Ca5, the perfect icosahedral local structure occupies the highest fraction, while for Ca50Zn30Mg20 the distorted icosahedral local structures are predominant.

Research Area(s)

  • Bulk metallic glasses, Honeycutt-Anderson, Molecular dynamics simulation, Tight-binding