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Publication Detail
An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses
  • Publication Type:
    Conference
  • Authors:
    Tang E, Di Tommaso D, de Leeuw NH
  • Publisher:
    WILEY-V C H VERLAG GMBH
  • Publication date:
    07/2010
  • Pagination:
    B331, B338
  • Published proceedings:
    ADVANCED ENGINEERING MATERIALS
  • Volume:
    12
  • Issue:
    7
  • Name of conference:
    European Congress on Advanced Materials and Processes (Euromat 2009)
  • Conference place:
    Glasgow, SCOTLAND
  • Conference start date:
    07/09/2009
  • Conference finish date:
    10/09/2009
  • Print ISSN:
    1438-1656
  • Language:
    EN
  • Keywords:
    ALKALI SILICATE-GLASSES, ELECTRONIC-PROPERTIES, SOLUBLE GLASSES, IN-VITRO, SIMULATIONS, SYSTEM, DIFFRACTION, RANGE, PSEUDOPOTENTIALS, SODIUM
  • Addresses:
    Tang, E
    UCL
    Dept Chem
    Christopher Ingold Labs
    London
    WC1H 0AJ
    England
Abstract
First principles molecular dynamics simulations of ternary phosphate-based glasses P2O5-CaO-Na2O (PBGs) have been carried out in order to provide an accurate description of the local structure and properties of these important materials for biomedical applications. The structures of PBGs with compositions (P2O5)(0.45)(CaO)(x)(Na2O)(0.55-x) (x = 0.30, 0.35, and 0.40) were generated using a full ab initio molecular dynamics melt-and-quench procedure. The analysis of the structure of the glasses at 300 K shows the prevalence of the meta phosphate Q(2) and pyrophosphate Q(1) species, whereas the number of Q(3) units, which constitute the three-dimensional phosphate network, significantly decreases with the increase in calcium content in the glass. Calculation of the pair and angular distribution functions suggests that the rigidity of the phosphate tetrahedral glass network increases with the concentration of calcium, an observation which is interpreted in terms of the tendency of Ca2+ to be a stronger coordinator than sodium.
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