The utility of constant pressure molecular dynamics (MD) in studies of glass formation is demonstrated by choosing NaCl and ZnCl2 as examples of MX and MX2 salts. Rigid ion pair potentials have been used to model the two salts. Results of these simulations are in good agreement with general glass formation principles. The effect of the interatomic potential on the glass transition and the cooling rate on glass formation in both the salts is reported. The parameter characterizing the inertia of the borders of the MD simulation cell has a strong influence on the glass transition temperature.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry