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Updated: Apr 17, 2026
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Composition-dependent structural and electronic properties of Mg(95-x)Zn(x)Ca5 metallic glasses: an ab initio
1Key Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University , Beijing 100084, China.
Abstract:
Recent progress in the synthesis of Mg-based metallic glasses (MGs) has allowed them to be considered as potential candidates for biodegradable and bioabsorbable implant materials. In this work, we use the Mg-Zn-Ca system as a representative to investigate the effect of composition on the atomic-level structure and local chemical environment in Mg-based MGs from ab initio molecular dynamics simulations. The results suggest that the short-range order of Mg(95-x)Zn(x)Ca5 (x = 21, 25, 29, and 33) MGs is characterized by Zn-centered icosahedral and icosahedral-like clusters, which show an increasing number and a rising tendency to interpenetrate each other with the enrichment of Zn constituents. A considerable degree of charge transfer between Zn and the surrounding Mg/Ca atoms is observed through electronic structure and bonding character analysis. At Zn-rich compositions, a percolated Zn-Zn network extended throughout the entire sample is formed, upon which the accumulated charges around Zn atoms are associated into a continuous conductivity path. Such results may shed light on the improved corrosion resistance of the Zn-rich Mg-Zn-Ca MGs.
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