An enhanced core–shell interatomic potential for Te–O based oxides

Lyna Torzuoli (1) , Assil Bouzid (2) , Philippe Thomas (1) , Olivier Masson (1)

1 IRCER-AXE3 - IRCER - Axe 3 : organisation structurale multiéchelle des matériaux
2 IPCMS - Institut de Physique et Chimie des Matériaux de Strasbourg

We present a new parametrization of the core-shell Buckingham interatomic potential (IAP) of Te-O oxides which allows to accurately reproduce experimental structural properties of various Te-O based systems including α-, β-, and γ-TeO 2. Based on this IAP, we generate high temperature model of TeO 2 and find that it features a liquid-like dynamical behaviour in contrast to previous models. Furthermore, we generate an amorphous TeO 2 model by quenching from the melt and study its structural properties in comparison with those available in the literature. We find that our model improves upon existent data and leads to a total pair correlation function in close agreement with the one measured through X-ray diffraction. These results open the way to systematic studies of binary and ternary complex Te-O based oxides by relying on a cheap, yet transferable and accurate IA potentials.

Domaines: Matériaux; Chimie théorique et/ou physique

Lyna Torzuoli, Assil Bouzid, Philippe Thomas, Olivier Masson. An enhanced core–shell interatomic potential for Te–O based oxides. Materials Research Express, 2020, 7 (1), pp.015202. ⟨10.1088/2053-1591/ab6128⟩. ⟨hal-02483332⟩