A Buckingham interatomic potential for thallium oxide (Tl2O): Application to the case of thallium tellurite glasses
Raghvender 1Bouzid, Assil 1Hamani, David 1Thomas, Philippe 1Masson, Olivier1
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作者信息
1. Univ Limoges
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Abstract
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 alpha-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 (TlO0.5)(x) - (TeO2)(1-x) systems where then produced by classical molecular dynamics and their structural properties compared to experimental measurements.
NSTL
Elsevier