Présentation

Semi‐Empirical Technique for Computation of Glass Density

“…Figure 1 shows the calculated enthalpy curve for the 11.75CaO·11.75Al 2 O 3 ·76.5SiO 2 (mol%) composition, i.e., the highest silica glass under consideration. This composition is chosen as the “reference” glass, having a known experimental density of 11 . The density corresponding to minimum enthalpy for this composition is , which yields the scaling factor h =2.436/2.339=1.041.…”

“…As shown in Fig. 2, the predicted values of density show remarkable agreement with the experimental data from Cormier 11 . (The perfect agreement for the reference glass, 11.75CaO·11.75Al 2 O 3 ·76.5SiO 2 , is by construction.)…”

“…This composition is chosen as the ''reference'' glass, having a known experimental density of r 0 glass ¼ 2:436 g=cm 3 . 11 The density corresponding to minimum enthalpy for this composition is r 0 min ¼ 2:339 g=cm 3 , which yields the scaling factor h 5 2.436/2.339 5 1.041. Note that in our case the choice of reference composition is arbitrary because the experimental densities of all compositions are known.…”

“…We have tested our semi‐empirical density calculation technique for glasses in the x CaO· x Al 2 O 3 ·(1−2 x )SiO 2 system 10,11 . The specific compositions under study are listed in Table I.…”

“…We have tested our semi-empirical density calculation technique for glasses in the xCaO Á xAl 2 O 3 Á (1À2x)SiO 2 system. 10,11 The specific compositions under study are listed in Table I. Simulations are performed for 3000-atom systems with periodic boundary conditions.…”