Creating and Testing Potential Functions for Ta-Re Alloys
Author Information
Author(s): Miao Haohao, Xia Xuehuan, Fu Yonghao, Yan Jing, Li Lu, Cai Hongzhong, Wang Xiao, Wu Chengling, Zhan Zhaolin, Wang Xian, Yuan Zhentao
Primary Institution: Kunming University of Science and Technology
Hypothesis
The study aims to develop an embedded atom method potential function for Ta-Re alloys to understand their high-temperature properties.
Conclusion
The constructed EAM potential function accurately predicts the properties of Ta-Re alloys, providing valuable insights for their application in aerospace materials.
Supporting Evidence
- The EAM potential function predicted a lattice constant of 12.196 Å, closely matching first-principles calculations.
- Surface formation energies calculated using the EAM potential were lower than those from first-principles calculations, indicating a reasonable approximation.
- Errors in binding energies for Ta-rich and Re-rich clusters were only 1.64% to 1.98%, demonstrating the potential function's accuracy.
Takeaway
This study is about making a special formula to understand how two metals, tantalum and rhenium, behave when they are mixed together, especially at high temperatures.
Methodology
The study used the force-matching method to derive the EAM potential function and validated it through first-principles calculations and experimental characterization.
Limitations
The EAM potential may not fully capture electronic local effects and discrepancies were noted in defect formation energy calculations.
Digital Object Identifier (DOI)
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