Simulation-Comparative Approach to Description of Glass Structural Relaxation Dynamics

Area of Science:

• Materials Science
• Condensed Matter Physics

Background:

• Accurate modeling of structural relaxation is crucial for chalcogenide glass applications.
• The Tool-Narayanaswamy-Moynihan (TNM) model is effective but challenging to implement due to fitting issues.

Purpose of the Study:

• To present a user-friendly simulation-comparative method for extracting TNM parameters (nonlinearity 'x' and nonexponentiality 'β').
• To provide a practical platform for routine analysis of structural relaxation in chalcogenide glasses.

Main Methods:

• Developed a simulation-comparative method using precomputed data sets for a wide range of activation energies and glass transition temperatures.
• Enabled fitting-free estimation of 'x' and 'β' by direct comparison of experimental calorimetric data with the simulation data.
• Validated the method using simulated and literature experimental data.

Main Results:

• The method provides rapid, fitting-free estimation of TNM parameters 'x' and 'β'.
• Achieved prediction uncertainty of ±0.05 for 'x' and 'β', improving to ±0.02 in optimal cases.
• Demonstrated robustness across diverse simulated and experimental datasets.

Conclusions:

• The presented method simplifies and enhances the reliability of TNM analysis for chalcogenide glasses.
• Eliminates the need for specialized software and complex optimization routines.
• Facilitates routine monitoring of structural relaxation trends, crucial for material stability and performance.