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Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation by Sun, Shih-Jye; Ju, Shin-Pon; Yang, Cheng-Chia; Chang, Kai-Chi; Lee, I-Jui is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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## Abstract Molecular dynamics (MD) simulation and density functional theory (DFT) calculations were used to predict the material properties and explore the improvement on the surface corrosion resistance for the Mg~66~Zn~30~Ca~3~Sr~1~ bulk metallic glass (BMG). The Mg~66~Zn~30~Ca~4~ BMG was also investigated to realize the influence of the addition of Sr element on the material behaviors of Mg~66~Zn~30~Ca~4~. The Mg-Zn-Ca-Sr parameters of the next nearest-neighbor modified embedded atom method (2NN MEAM) potential were first determined by the guaranteed convergence particle swarm optimization (GCPSO) method based on the reference data from the density functional theory (DFT) calculation. Besides, using the 2NN MEAM parameters of the Mg-Zn-Ca-Sr system, the structures of Mg~66~Zn~30~Ca~4~ and Mg~66~Zn~30~Ca~3~Sr~1~ were predicted by the simulated-annealing basin-hopping (SABH) method. The local atomic arrangements of the predicted BMG structures are almost the same as those measured in some related experiments from a comparison with the calculated and experimental X-ray diffraction (XRD) profiles. Furthermore, the HA index analysis shows that the fractions of icosahedra-like local

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Author

Sun, Shih-Jye; Ju, Shin-Pon; Yang, Cheng-Chia; Chang, Kai-Chi; Lee, I-Jui

Publisher

Springer Science and Business Media LLC; London: Nature Publishing Group; [London]: Springer Nature; Nature Publishing Group; Society for Mining, Metallurgy and Exploration Inc.; Research Square; Springer Nature; Island Press (ISSN 2045-2322)

Published

2020

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)