Atomistic simulations of TeO₂-based glasses: interatomic potentials and molecular dynamics

Area of Science:

• Materials Science
• Computational Chemistry
• Condensed Matter Physics

Background:

• Accurate modeling of amorphous materials like tellurium dioxide (TeO2) is crucial for understanding their properties.
• Classical molecular dynamics (MD) simulations require reliable interatomic potentials for accurate structural predictions.

Purpose of the Study:

• To develop and validate empirical interatomic potentials for TeO2-based systems.
• To investigate the structure of pure TeO2 glass using classical MD simulations.

Main Methods:

• Development of empirical interatomic potentials for TeO2.
• Classical molecular dynamics simulations.
• Calculation and comparison of pair distribution functions with experimental data.

Main Results:

• The developed potentials successfully reproduce TeO2-based systems.
• MD simulations yielded a realistic TeO2 glass structure model, validated by good agreement of the pair distribution function with experimental results.
• Investigation revealed significant variations in the local Te atom environment, leading to a broad Q polyhedral distribution.

Conclusions:

• The study presents the first empirical interatomic potentials for TeO2 systems.
• The TeO2 glass network is characterized as weakly connected with a high proportion of terminal oxygen atoms.