ABSTRACT Aluminophosphate glasses find important technological applications while understanding their structure–property relations is still a challenge. In this study, we systematically investigated five series of glass compositions covering the glass‐forming region of ternary sodium aluminophosphate system using molecular dynamics simulations with a set of recently developed interatomic potential with both two‐body and three‐body interactions. The structure features obtained were then used to establish structure–property relations using the quantitative structure–property relationship (QSPR) analysis approach. Our simulations effectively captured the structural evolution, particularly the transition of aluminum coordination from octahedral (AlO 6 ) to tetrahedral (AlO 4 ) as the O/P ratio increases. The Q n distribution confirms progressive network depolymerization from polyphosphate to orthophosphate. Statistical analysis of atomic linkages reveals that P─O─P connectivity strongly depends on O/P. The incorporation of Al 2 O 3 enhances P─O─Al bond formation at the expense of P─O − Na + and P═O linkages, rather than affecting P─O─P connections. Variations in composition–property correlations are associated with shifts in aluminum coordination, particularly influencing the glass transition temperature (T g ). QSPR analysis showed its potential for predicting glass properties and optimizing compositions. These findings provide valuable insights into the composition–structure–property relationships of sodium aluminophosphate glasses and contribute to the design of tailored glass materials.
Marchin et al. (Fri,) studied this question.