Glass transition temperatures of binary oxides from ab initio simulations

The glass transition temperatures of common binary oxides, including those with low glass-forming ability, are estimated using pair distribution functions (PDFs) from ab initio molecular dynamics simulations. The computed glass transition temperatures for good glass-formers such as silica (SiO2), germania (GeO2), and boron oxide (B2O3) are in agreement with measured values. These calculations are then used to compute the glass transition temperatures of alumina (Al2O3), tantala (Ta2O5), and telluria (TeO2), which are known to exhibit low glass-forming ability. For Al2O3 and Ta2O5, we also compute the simulated caloric curve from molecular dynamics simulations using two-body empirical force fields. Finally, we discuss the possibility of extracting the glass transition temperature by measuring the thermal broadening of the PDFs from scattering measurements.

Automated summary

The glass transition temperatures of common binary oxides are estimated using pair distribution functions (PDFs) from ab initio molecular dynamics simulations. The results are in agreement with measured values for good glass-formers, such as silica, germania, and boron oxide. The glass transition temperatures of alumina, tantala, and telluria with low glass-forming ability are also calculated, and the possibility of extracting the glass transition temperature from scattering measurements is discussed.