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An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses

Tang, E; Di Tommaso, D; de Leeuw, NH; (2010) An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses. In: ADVANCED ENGINEERING MATERIALS. (pp. B331 - B338). WILEY-V C H VERLAG GMBH

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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.

Type:Proceedings paper
Title:An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses
Event:European Congress on Advanced Materials and Processes (Euromat 2009)
Location:Glasgow, SCOTLAND
Dates:2009-09-07 - 2009-09-10
DOI:10.1002/adem.201080011
Keywords:ALKALI SILICATE-GLASSES, ELECTRONIC-PROPERTIES, SOLUBLE GLASSES, IN-VITRO, SIMULATIONS, SYSTEM, DIFFRACTION, RANGE, PSEUDOPOTENTIALS, SODIUM
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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