A Buckingham interatomic potential for thallium oxide (Tl₂O): Application to the case of thallium tellurite glasses

An interatomic potential for simulating the structural properties of thallium (I) oxide (with oxidation state +1) based compounds has been developed by fitting to the experimental crystalline structures of α-Tl₂Te₂O₅, Tl₂Te₃O₇ and Tl₂TeO₃ simultaneously. The obtained potentials are subsequently verified and validated by optimizing additional Tl(I)−O based compounds, leading to a good agreement of the lattice constants with experimental data. Amorphous (TlO_0.5)_x − (TeO₂)_1-x systems where then produced by classical molecular dynamics and their structural properties compared to experimental measurements.

Recommended citation: Raghvender, Raghvender, et. al. (2022). "A Buckingham interatomic potential for thallium oxide (Tl₂O): Application to the case of thallium tellurite glasses. 201, 110891." Computational Materials Science 1. 1(1). https://www.sciencedirect.com/science/article/abs/pii/S0927025621005991