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Atomic structure of biodegradable Mg-based bulk metallic glass
journal contributionposted on 2015-07-15, 14:12 authored by Jamieson ChristieJamieson Christie
We have used highly accurate first-principles molecular dynamics simulations to elucidate the structure of Mg60Zn35Ca5 and Mg72Zn23Ca5 bulk metallic glasses, which are candidate materials for biomedical implants; these two compositions exhibit different behaviours when implanted. The environments of each species are different, and average coordination numbers are [similar]13 for Mg, [similar]11 for Zn and [similar]18–19 for Ca. A wide range of local environments were found and icosahedral motifs, often seen in bulk metallic glasses, were among the most common for both Mg and Zn. Through the computation of a chemical short-range order parameter, a moderate avoidance of Zn–Zn bonding over Zn–Mg or Zn–Ca was observed. No statistically significant difference in structure was observed between the two compositions.
This work was funded by a UCL Excellence Fellowship and the UK’s EPSRC (EP/L024195). Computer time was awarded by the UK’s HPC Materials Chemistry Consortium, funded by EPSRC (EP/L000202), and by UCL Research Computing.
- Aeronautical, Automotive, Chemical and Materials Engineering
Published inPhysical Chemistry Chemical Physics
Pages12894 - 12898
CitationCHRISTIE, J.K., 2015. Atomic structure of biodegradable Mg-based bulk metallic glass. Physical Chemistry Chemical Physics, 17 (19), pp. 12894 - 12898.
PublisherRoyal Society of Chemistry / © Owner Societies
- AM (Accepted Manuscript)
Publisher statementThis work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/
NotesThis article was published in the journal Physical Chemistry Chemical Physics [Royal Society of Chemistry / © Owner Societies] and the definitive version is available at: http://dx.doi.org/10.1039/c4cp03714f