Domain structure, microscopic segregation and dynamics heterogeneity in alumina-silicate liquid

Molecular Dynamics Simulation to Investigate the Effect of Al2O3 Doping and Compression on the Structural Properties of Aluminium Silicate Glass

“…For the Si-Al pair, the first peak of the GSi-Al(r) locates at 3.20 ± 0.02 Å. These data are consistent with the experimental data [6,[10][11][12][13][14] and calculated results [20][21][22][23][24][25][26][27]31], this can also be see Table 1. Figure 4 shows the GT-O(r) RDFs at ambient pressures, temperature of 600 K. As seem, the location of the first peak, as well as the shape of the pair RDFs Si-O in pure SiO2 and AS2 glasses, are almost not dependent on the Al2O3 doping.…”

“…In other words, the degree of heterogeneous significantly depends on compression. This has not been considered yet in [3,26,40,41]. The structural uniformity of AS2 is caused by the mobility of all atoms in the range of 15-25 GPa, relating to the glass-glass transition.…”

“…The simulation technique provides more details about the structural properties of AS2 glass at atomic levels [18][19][20][21][22][23][24][25][26]. Using MD simulation, Fleiderer et al [27] reported that the structure of AS2 is that the Al and Si atoms are mainly 4-fold coordinated by O.…”