A Buckingham interatomic potential for thallium oxide ( Tl 2 O ): Application to the case of thallium tellurite glasses

Autor: Raghvender, Raghvender, Bouzid, Assil, Hamani, David, Thomas, Philippe, Masson, Olivier
Přispěvatelé: IRCER - Axe 3 : organisation structurale multiéchelle des matériaux (IRCER-AXE3), Institut de Recherche sur les CERamiques (IRCER), Institut de Chimie du CNRS (INC)-Institut des Procédés Appliqués aux Matériaux (IPAM), Université de Limoges (UNILIM)-Université de Limoges (UNILIM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut des Procédés Appliqués aux Matériaux (IPAM), Université de Limoges (UNILIM)-Université de Limoges (UNILIM)-Centre National de la Recherche Scientifique (CNRS)
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Computational Materials Science
Computational Materials Science, Elsevier, 2022, 201, pp.110891. ⟨10.1016/j.commatsci.2021.110891⟩
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2021.110891⟩
Popis: International audience; 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.
Databáze: OpenAIRE
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