Hardness augmentation engineering of TiFe2 with doping design and single-crystal realization

Xinyang Tan; Hongxiong Liu; Tingping Hou; Sicong Zhu; Gengping Jiang; Dong Zhang; Junwen Duan; Xuan Liang; Wuming Liu; Kaiming Wu

doi:10.59717/j.xinn-mater.2025.100140

The Innovation Materials > 2025 Vol. 3 > No. 3 > 100140

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Hardness augmentation engineering of TiFe₂ with doping design and single-crystal realization

1.
The State Key Laboratory of Refractories and Metallurgy, Joint International Research Laboratory of Refractories and Metallurgy, Ministry of Education, China, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, International Research Institute for Steel Technology, Collaborative Innovation Center for Advanced Steels, Wuhan University of Science and Technology, Wuhan 430081, China
2.
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
3.
These authors contributed equally

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Corresponding authors: houtingping@wust.edu.cn (T.P.H.); wliu@iphy.ac.cn (W.M.L.); wukaiming@wust.edu.cn (K.M.W.)
Received Date: December 10, 2024

Accepted Date: May 29, 2025

Published Online: June 05, 2025

The Innovation Materials 3(3), https://doi.org/10.59717/j.xinn-mater.2025.100140 | Cite this article

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PUBLIC SUMMARY
1. The strengthening effect of silicon on the mechanical properties of TiFe₂ was demonstrated.
  
  Single-crystal samples were successfully prepared, and their mechanical properties were measured.
  
  The significant increase in hardness is attributed to the enhancement of interatomic covalent bonding.

ABSTRACT

ABSTRACT

As a critical reinforcing phase in high-entropy alloy matrix and coating materials, enhancing the hardness of TiFe₂ significantly improves the upper limits of alloy performance through low-concentration doping. However, the mechanism by which doping alters macroscopic hardness through the disturbance of electronic structure remains unclear. Furthermore, there is a lack of robust experimental evidence to substantiate the hardness enhancements predicted by theoretical calculations. This investigation assessed the strengthening effect of silicon (Si) on the hardness of TiFe₂ through both calculations and experiments. First-principles calculations indicated that Si alloying enhances the structural stability and hardness of TiFe₂. The mechanisms underlying the notable increase in hardness due to Si were thoroughly investigated from the perspective of bonding characteristics. Si alloying disrupted the original symmetric electronic structure and increased the prevalence of directional covalent bonds. Successful single-crystal preparation experiments confirmed the stability of the doped structure. The results of nano-hardness testing address the deficiency of accurate experimental data on hardness enhancement. This study provides a systematic approach to improving the mechanical properties of TiFe₂ and offers new insights into the development of advanced materials with enhanced hardness.
- Doping design /
- Hardness augmentation engineering /
- Electronic structure modulation /
- TiFe₂ /
- First-principles calculations

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Tan X., Liu H., Hou T., et al. (2025). Hardness augmentation engineering of TiFe2 with doping design and single-crystal realization. The Innovation Materials 3:100140. https://doi.org/10.59717/j.xinn-mater.2025.100140

Tan X., Liu H., Hou T., et al. (2025). Hardness augmentation engineering of TiFe₂ with doping design and single-crystal realization. The Innovation Materials 3:100140. https://doi.org/10.59717/j.xinn-mater.2025.100140

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Hardness augmentation engineering of TiFe₂ with doping design and single-crystal realization

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Hardness augmentation engineering of TiFe₂ with doping design and single-crystal realization