The structure of MD simulated cryolite melt

The structure and energetics of cryolite melts

“…This is strongly supported by the results of MD simulations [5]. First, the set of model quasispecies should be extended to include oligo-aluminium species.…”

“…Among the theoretical methods used for the study of this problem are the Monte Carlo (MC) simulations of Qiu and Xie [4] and the molecular dynamics (MD) calculations of LisÏ ka et al [5]. However, none of the MD and MC simulated melt structures con®rm Gilbert's dissociation scheme.…”

Computer study of structure, thermodynamic, and electrical transport properties of Na3AlF6-Al2O3 and CaF2-Al2O3 melts

“…Oxide and oxifluoride systems can be considered as ionic systems [7][8][9][10][11]13,14] with Born-Mayer interionic potential: 2 u (r) ϭ Z Z e /r ϩ B exp (Ϫr/R ) [1] ij i j ij ij…”

“…[13] It indicates that the coordination of F Ϫ ions around Al 3+ is close to octahedral and may be interpreted as representing the formation of groups. This is close to the coordination number z(Al-F) ϭ 5.9 determined in earlier work.…”

“…[15] Parameter B 24 was determined from the condition that the distance between Al and F ions in the cryolite crystal is equal to 181 pm. [13] B. [9] Therefore, r 1 (Al-F) ϭ r(Al 3+ ) ϩ r(F Ϫ ) Ϫ 9 pm ϭ 57 ϩ 133 Ϫ 9 ϭ 181 pm.…”