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A computational multiscale strategy to the study of amorphous materials

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Abstract

A first step towards a computational multiscale approach has been adopted here to deal with the computational simulation of the Hench bioglass® 45S5, an amorphous material of 48.1% SiO2, 25.9% CaO, 22.2% Na2O and 3.7% P2O5 composition. Molecular dynamics simulations based on classical force fields followed by static minimizations on quenched structures have been run on a unit cell size suitable for subsequent ab initio calculations. The molecular mechanics optimized unit cell envisaging 78 atoms of Na12Ca7P2Si13 O44 composition and P1 symmetry has then been fully optimized (both unit cell parameters and internal coordinates) at B3LYP level in a periodic approach using gaussian basis sets of double-ζ quality and the development version of the CRYSTAL03 code. Comparison between the molecular mechanics and B3LYP optimized structures shows the latter to give a slightly higher density than the former, due to overestimation of the Si–O bonds and underestimation of the Si–O–Si and Si–O–P angles, respectively. Other geometrical features are in excellent agreement within the two approaches. Electronic properties of the Hench bioglass have been reported at B3LYP for the first time and both Mulliken charges and electronic band structure show a rather ionic character of the material, whereas a band gap of about 6.5 eV characterizes the bioglass as a strong insulator. Work presently in progress will soon allow the information to be transferred from the B3LYP calculations to the molecular mechanics engine in order to refine the presently available empirical force fields for complex ionic systems and their surfaces.

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Authors and Affiliations

  1. Department of Chemistry and SCS center, University of Modena and Reggio Emilia, Via G.Campi 183, 41100, Modena, Italy

    G. Malavasi, M. C. Menziani & A. Pedone

  2. Dipartimento di Chimica IFM, NIS Centre of Excellence and INSTM (Materials Science and Technology) National Consortium, UdR Torino, Via P. Giuria 7, Torino, Italy

    B. Civalleri, M. Corno & P. Ugliengo

Authors
  1. G. Malavasi
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  2. M. C. Menziani
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  3. A. Pedone
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  4. B. Civalleri
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  5. M. Corno
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  6. P. Ugliengo
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Corresponding authors

Correspondence to M. C. Menziani or P. Ugliengo.

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Malavasi, G., Menziani, M.C., Pedone, A. et al. A computational multiscale strategy to the study of amorphous materials. Theor Chem Account 117, 933–942 (2007). https://doi.org/10.1007/s00214-006-0214-1

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  • DOI: https://doi.org/10.1007/s00214-006-0214-1

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