A Buckingham interatomic potential for thallium oxide ( Tl 2 O ): Application to the case of thallium tellurite glasses - Axe 3 : organisation structurale multiéchelle des matériaux Accéder directement au contenu
Article Dans Une Revue Computational Materials Science Année : 2022

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

David Hamani
Philippe Thomas
Olivier Masson

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.

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Matériaux
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Dates et versions

hal-03428209 , version 1 (15-11-2021)

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Raghvender Raghvender, Assil Bouzid, David Hamani, Philippe Thomas, Olivier Masson. A Buckingham interatomic potential for thallium oxide ( Tl 2 O ): Application to the case of thallium tellurite glasses. Computational Materials Science, 2022, 201, pp.110891. ⟨10.1016/j.commatsci.2021.110891⟩. ⟨hal-03428209⟩
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