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<p>Reaction-bonded silicon carbide (RBSiC), valued for its high melting point, corrosion resistance, and hardness, is crucial in semiconductor and high-temperature applications. However, Ti diffusion in high-temperature brazing joints forms brittle phases, reducing reliability. This study integrates defect engineering with molecular dynamics (MD) simulations, density functional theory (DFT) calculations, and experiments to examine Ti diffusion at the Si-Ti eutectic brazing/RBSiC interface. MD simulations showed that the Ti diffusion coefficient at 1400°C (5.6 × 10<sup>−2</sup> Å<sup>2</sup>/ps) was 51.4% higher than at 1380°C (3.7 × 10<sup>−2</sup> Å<sup>2</sup>/ps), which was attributed to the reduced activation energy. DFT calculations revealed that SiC grain boundary defects lower Ti adsorption energy from − 5.122&#xa0;eV to − 5.622&#xa0;eV, enhancing Ti-C covalent bonding and suppressing Ti<sub>5</sub>Si<sub>3</sub> phase. Experimental results showed that the joints brazed at 1380°C achieved 108.5 ± 5.6&#xa0;MPa shear strength (124% better than 48.4 ± 2.5&#xa0;MPa at 1400°C), with Ti diffusion depth at 133 ± 2&#xa0;μm. A novel “temperature-defect density diffusion kinetics” model identifies 1380°C as optimal, guiding defect modulation and interface design for high-temperature components.</p>

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Defect Engineering Regulation of Ti Diffusion Kinetics and Interface Bonding Performance in Si-Ti Eutectic Brazing of RBSiC

  • 期刊论文

  • 发表日期：

    2026年4月28日

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  • Huaren Dai,
  • Xiaohui Zhao,
  • Sujuan Zhong,
  • Quanbin Lu,
  • Ang Li

摘要

Reaction-bonded silicon carbide (RBSiC), valued for its high melting point, corrosion resistance, and hardness, is crucial in semiconductor and high-temperature applications. However, Ti diffusion in high-temperature brazing joints forms brittle phases, reducing reliability. This study integrates defect engineering with molecular dynamics (MD) simulations, density functional theory (DFT) calculations, and experiments to examine Ti diffusion at the Si-Ti eutectic brazing/RBSiC interface. MD simulations showed that the Ti diffusion coefficient at 1400°C (5.6 × 10−2 Å2/ps) was 51.4% higher than at 1380°C (3.7 × 10−2 Å2/ps), which was attributed to the reduced activation energy. DFT calculations revealed that SiC grain boundary defects lower Ti adsorption energy from − 5.122 eV to − 5.622 eV, enhancing Ti-C covalent bonding and suppressing Ti5Si3 phase. Experimental results showed that the joints brazed at 1380°C achieved 108.5 ± 5.6 MPa shear strength (124% better than 48.4 ± 2.5 MPa at 1400°C), with Ti diffusion depth at 133 ± 2 μm. A novel “temperature-defect density diffusion kinetics” model identifies 1380°C as optimal, guiding defect modulation and interface design for high-temperature components.