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Abstract <p>This study investigates Ti alloying effects on Ta–5W (wt.%) refractory alloys (Ta–5W–Ti, X = 0, 1, 5, 10 wt.%) for enhanced mechanical properties. Alloys were prepared via vacuum suspension melting. Combining DFT calculations (elastic constants, bonding, charge density) with compression tests and microstructural characterization revealed that Ti addition refines grain size through solute-driven growth restriction and solid solution strengthening, forming a single-phase matrix. The 5-wt.% Ti alloy achieved optimal mechanical properties, exhibiting a yield strength of 780 MPa—a 126% increase over Ti-free Ta–5W. This strength enhancement stems from a balanced synergy of metallic-covalent bonding hybridization, lattice distortion, and Hall–Petch strengthening. Electronic structure analysis shows Ti modulates charge density, enhancing metallic bonding delocalization at low concentrations and promoting covalent Ta–Ti interactions at higher contents, governing the plasticity-strength trade-off. The work provides insights into multiscale design of high-performance refractory alloys.</p> Graphical abstract <p></p>

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Effects of Ti alloying on the microstructure and mechanical properties of Ta–W alloys: An experimental and first-principles study

  • 期刊论文

  • 发表日期：

    2025年8月25日

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  • Zhehao Wang,
  • Zhiwei Yang,
  • Jinping Wu,
  • Chengze Liu,
  • Houlong Liu,
  • Hao Li

摘要

Abstract

This study investigates Ti alloying effects on Ta–5W (wt.%) refractory alloys (Ta–5W–Ti, X = 0, 1, 5, 10 wt.%) for enhanced mechanical properties. Alloys were prepared via vacuum suspension melting. Combining DFT calculations (elastic constants, bonding, charge density) with compression tests and microstructural characterization revealed that Ti addition refines grain size through solute-driven growth restriction and solid solution strengthening, forming a single-phase matrix. The 5-wt.% Ti alloy achieved optimal mechanical properties, exhibiting a yield strength of 780 MPa—a 126% increase over Ti-free Ta–5W. This strength enhancement stems from a balanced synergy of metallic-covalent bonding hybridization, lattice distortion, and Hall–Petch strengthening. Electronic structure analysis shows Ti modulates charge density, enhancing metallic bonding delocalization at low concentrations and promoting covalent Ta–Ti interactions at higher contents, governing the plasticity-strength trade-off. The work provides insights into multiscale design of high-performance refractory alloys.

Graphical abstract