A Buckingham interatomic potential for thallium oxide ( Tl 2 O ): Application to the case of thallium tellurite glasses
Résumé
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-Tl 2 Te 2 O 5 , Tl 2 Te 3 O 7 and Tl 2 TeO 3 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 − (TeO 2) 1−x systems where then produced by classical molecular dynamics and their structural properties compared to experimental measurements.
Domaines
Matériaux
Origine : Fichiers produits par l'(les) auteur(s)