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<p>The surface adsorption of B atoms on La-Doped and undoped α-Ti (0001) surfaces was systematically investigated using first-principles calculations. Concurrently, the bulk diffusion behavior of B atoms in La-Doped α-Ti and β-Ti was examined. The results demonstrate that boron atoms preferentially adsorb at the hollow site of the α-Ti (0001) surface. Our study reveals that La doping in the surface layer reduces the adsorption energy of boron on α-Ti (0001). In contrast, substituting La in the subsurface layer enhances the adsorption of boron atoms on the α-Ti (0001) surface. Furthermore, boron atoms are predicted to preferentially occupy the octahedral and tetrahedral sites in La-Doped α-Ti and β-Ti lattices. The analysis of boron diffusion behavior shows that La doping reduces the energy barrier for boron diffusion and penetration, thereby significantly promoting the boronization process of the titanium substrate. These findings provide a theoretical basis for understanding the boronization mechanism of the Ti surface with rare-earth doping.</p>

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First-Principles Investigation on the Surface Adsorption and Bulk Diffusion of Boron Atom with La-Doped Alpha-Titanium and Beta-Titanium

  • 期刊论文

  • 发表日期：

    2025年6月29日

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  • Peipei Liu,
  • Xiping Chen,
  • Xuemin Liang

摘要

The surface adsorption of B atoms on La-Doped and undoped α-Ti (0001) surfaces was systematically investigated using first-principles calculations. Concurrently, the bulk diffusion behavior of B atoms in La-Doped α-Ti and β-Ti was examined. The results demonstrate that boron atoms preferentially adsorb at the hollow site of the α-Ti (0001) surface. Our study reveals that La doping in the surface layer reduces the adsorption energy of boron on α-Ti (0001). In contrast, substituting La in the subsurface layer enhances the adsorption of boron atoms on the α-Ti (0001) surface. Furthermore, boron atoms are predicted to preferentially occupy the octahedral and tetrahedral sites in La-Doped α-Ti and β-Ti lattices. The analysis of boron diffusion behavior shows that La doping reduces the energy barrier for boron diffusion and penetration, thereby significantly promoting the boronization process of the titanium substrate. These findings provide a theoretical basis for understanding the boronization mechanism of the Ti surface with rare-earth doping.