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

IF 1.7 4区材料科学 Q4 CHEMISTRY, PHYSICAL

Journal of Phase Equilibria and Diffusion Pub Date : 2025-06-29 DOI:10.1007/s11669-025-01202-6

Peipei Liu, Xiping Chen, Xuemin Liang

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Abstract

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.

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掺杂α -钛和β -钛对硼原子表面吸附和体扩散的第一性原理研究

用第一性原理计算系统地研究了B原子在la掺杂和未掺杂α-Ti（0001）表面的吸附。同时，研究了B原子在la掺杂α-Ti和β-Ti中的体扩散行为。结果表明，硼原子优先吸附在α-Ti（0001）表面的空心位置。我们的研究表明，在表面层掺杂La降低了硼在α-Ti上的吸附能（0001）。相反，在亚表面层中取代La可以增强硼原子在α-Ti（0001）表面的吸附。此外，在la掺杂的α-Ti和β-Ti晶格中，硼原子优先占据八面体和四面体位置。硼扩散行为分析表明，La掺杂降低了硼扩散和渗透的能垒，从而显著促进了钛基体的硼化过程。这些发现为理解稀土掺杂钛表面的硼化机理提供了理论基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Phase Equilibria and Diffusion 工程技术-材料科学：综合

CiteScore

2.50

自引率

7.10%

发文量

审稿时长

1 months

期刊介绍： The most trusted journal for phase equilibria and thermodynamic research, ASM International''s Journal of Phase Equilibria and Diffusion features critical phase diagram evaluations on scientifically and industrially important alloy systems, authored by international experts. The Journal of Phase Equilibria and Diffusion is critically reviewed and contains basic and applied research results, a survey of current literature and other pertinent articles. The journal covers the significance of diagrams as well as new research techniques, equipment, data evaluation, nomenclature, presentation and other aspects of phase diagram preparation and use. Content includes information on phenomena such as kinetic control of equilibrium, coherency effects, impurity effects, and thermodynamic and crystallographic characteristics. The journal updates systems previously published in the Bulletin of Alloy Phase Diagrams as new data are discovered.