A molecular dynamics study of the atomic structure of (CaO)x(SiO2)1-x glasses.

  title={A molecular dynamics study of the atomic structure of (CaO)x(SiO2)1-x glasses.},
  author={Robert J. Mead and Gavin Mountjoy},
  journal={The journal of physical chemistry. B},
  volume={110 29},
The local atomic environment of Ca in (CaO)x(SiO2)1-x glasses is of interest because of the role of Ca in soda-lime glass, the application of calcium silicate glasses as biomaterials, and the previous experimental measurement of the Ca-Ca correlation in CaSiO(3) glass. Molecular dynamics has been used to obtain models of (CaO)x(SiO2)1-x glasses with x = 0, 0.1, 0.2, 0.3, 0.4, and 0.5, and with approximately 1000 atoms and size approximately 25 A. As expected, the models contain a tetrahedral… CONTINUE READING

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