Atomic scale structure and dynamical properties of (TeO 2 ) 1–x (Na 2 O) x glasses through first-principles modeling and XRD measurements

Q: What type of study is this?

This is a First-principles study (also classified as: Molecular Dynamics, XRD).

Firas Shuaib; Assil Bouzid; Rémi Piotrowski; Gaëlle Delaizir; Pierre‐Marie Geffroy; David Hamani; Raghvender Raghvender; Steve Dave Wansi Wendji; Carlo Massobrio; Mauro Boero; Guido Ori; Philippe Thomas; Olivier Masson

doi:10.1039/d5cp01916h

January 1, 2025Physical Chemistry Chemical Physics

Atomic scale structure and dynamical properties of (TeO 2 ) 1–x (Na 2 O) x glasses through first-principles modeling and XRD measurements

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Key Points

Na+ cation diffusion was observed in the (TeO2)1-x(Na2O)x glasses as x increased, showing enhanced dynamical behavior.
X-ray diffraction measurements supported findings from first-principles molecular dynamics, confirming structural evolution.
First-principles modeling was used to investigate the atomic scale structure and properties of (TeO2)1-x(Na2O)x glasses.
The results suggest that the structural configurations significantly affect cation diffusion and dynamics in the glasses.

Implication

First-principles analysis examines Na+ cation diffusion and structural changes in glasses, revealing key insights.

Abstract

We resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na + cation diffusion inside (TeO 2 ) 1− x –(Na 2 O) x ( x = 0.10–0.40) glasses.

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Cite This Study

Shuaib et al. (2025) studied this question.

synapsesocial.com/papers/68c1b80c54b1d3bfb60eba41 https://doi.org/10.1039/d5cp01916h

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Atomic scale structure and dynamical properties of (TeO 2 ) 1–x (Na 2 O) x glasses through first-principles modeling and XRD measurements

Key Points

Implication

Abstract

Discussion

Cite This Study

Atomic scale structure and dynamical properties of (TeO 2 ) 1–x (Na 2 O) x glasses through first-principles modeling and XRD measurements

Key Points

Implication

Abstract

Discussion

Cite This Study

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