A Method Probing High-Temperature Oxidation Behavior of Crystalline Materials

Area of Science:

• Materials Science
• Computational Materials Science
• Surface Science

Background:

• The oxidation behavior of crystal materials remains incompletely understood, necessitating further investigation.
• Understanding oxygen atom infiltration and diffusion is crucial for predicting material degradation and performance.

Purpose of the Study:

• To investigate the infiltration and diffusion mechanisms of oxygen atoms within crystal materials.
• To elucidate the factors influencing oxygen atom penetration into crystal lattices.
• To explore the impact of high-pressure treatments on material oxidation resistance.

Main Methods:

• Density functional theory (DFT) calculations for adsorption and dissociation energies.
• 3D kinetic Monte Carlo (KMC) modeling for atom diffusion simulation.
• Experimental validation using energy-dispersive spectroscopy (EDS) and thermogravimetric analysis (TGA).
• High-pressure technology application to study oxidation resistance.

Main Results:

• Oxygen molecules readily adsorb and dissociate on crystal surfaces.
• Infiltration is influenced by surrounding oxygen atoms and lattice compactness.
• Crystal layer thickness and density significantly impact oxidation.
• The (211) crystal plane shows the highest proportion of infiltration towards inner layers.
• Material delamination accelerates oxidation, while high-pressure treatment improves resistance below 600°C.

Conclusions:

• The study provides a detailed understanding of oxygen infiltration and diffusion in crystal materials.
• High-pressure treatment is an effective strategy to enhance material oxidation resistance at elevated temperatures.
• The findings contribute to the development of more durable materials for high-temperature applications.