Glass Reflections
Cambridge 7th to 9th September

Presenting Author:
Laura Swansbury

article posted 24 Feb 2015

Laura Swansbury

After studying for an undergraduate masters degree in physics at the University of Kent, Laura wanted to carry on studying glasses using molecular dynamics. She was lucky to get offered an EPSRC studentship which allowed her to start a PhD in September 2014 working with her previous supervisor Dr. Gavin Mountjoy. Laura?s research involves modelling the role of chlorine in bioactive glasses.

Molecular dynamics modelling of ZnCl2 glass

Laura Swansbury
School of Physical Sciences, University of Kent, Canterbury CT2 7NH, UK
It is interesting to compare a glass study of ZnCl2 with SiO2 because both have glass networks with tetrahedral units, but whereas SiO2 is a "strong" glass former, ZnCl2 is a "fragile" glass former. Classical molecular dynamics modelling with a shell model potential has been used to model the structure of ZnCl2 glass. The molecular dynamics model of ZnCl2 glass is compared with experimental data including neutron and x-ray diffraction, and with a previously reported model made by reverse Monte Carlo modelling [1]. The tetrahedral network in the model of ZnCl2 glass is overwhelmingly corner-sharing, but a small minority of edge-sharing is present (see Figure 1). The features of the tetrahedral network in ZnCl2 glass are also compared with those reported for SiO2 glass, the archetypal tetrahedral network glass.

Figure 1: molecular dynamics model of ZnCl2 glass (blue represents Zn, light green represents Cl and arrows show edge-sharing tetrahedra).

[1] A. Zeidler, P.S. Salmon, R.A. Martin, T. Usuki,* P.E. Mason, G.J. Cuello, S. Kohara, and H.E. Fischer (2010) Phys. Rev. B 82, 104208 - "Structure of liquid and glassy ZnCl2".