Construction and Experimental Validation of Embedded Potential Functions for Ta-Re Alloys

Area of Science:

• Materials Science
• Computational Materials Science
• Physical Metallurgy

Background:

• Tantalum/Rhenium (Ta/Re) layered composites are advanced high-temperature materials with potential in aerospace engine nozzles.
• Understanding Ta/Re interface diffusion and high-temperature strengthening mechanisms requires an accurate Ta/Re potential function.

Purpose of the Study:

• To derive and validate an embedded atom method (EAM) potential function for tantalum-rhenium (Ta-Re) binary alloys.
• To assess the accuracy and generalization ability of the developed EAM potential for Ta-Re alloys.

Main Methods:

• Derived the EAM potential function for Ta-Re alloys using the force-matching method.
• Validated the potential function through first-principles calculations and experimental characterization.
• Calculated lattice constants, surface formation energies, binding energies, and bulk moduli for various Ta-Re compositions.

Main Results:

• The derived EAM potential function showed high accuracy, with small errors compared to first-principles calculations for lattice constants (0.015 Å) and surface energies.
• Average binding energy errors for Ta-rich and Re-rich clusters were within 1.64%–1.98%.
• The potential function demonstrated good generalization ability by accurately predicting the trend of bulk moduli for different Ta-Re alloy compositions.

Conclusions:

• The developed EAM potential function accurately describes the properties of Ta-Re alloys.
• This validated potential provides a reliable tool for simulating Ta/Re systems.
• The study offers theoretical guidance for tailoring Ta/Re laminate composite properties for demanding applications.