title: Atomic structure of biodegradable Mg-based bulk metallic glass.
abstract: 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 ∼13 for Mg, ∼11 for Zn and ∼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.
authors.affiliation: Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK. j.k.christie@lboro.ac.uk.
authors.forename: J K
authors.initials: JK
authors.lastname: Christie
mesh_terms: D002118:Calcium / Q000737:chemistry; D005898:Glass / Q000737:chemistry*; D008274:Magnesium / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D019736:Prostheses and Implants; D015032:Zinc / Q000737:chemistry
chemical_list: D008274:Magnesium; D015032:Zinc; D002118:Calcium