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<p>The influence mechanism of alloying elements Al, Zn, and Mn on the Ti/Mg interface was investigated via first-principles theoretical calculations combined with experimental tests. Theoretical calculation results show that Al, Zn, and Mn all enhance the bonding strength of the Ti/Mg interface. Among them, Mn exhibits the highest propensity for interfacial segregation and forms Mn–Ti compounds, thereby further improving the interfacial bonding strength. Additionally, electronic structure analysis reveals that Al, Zn, and Mn at the interface enhance electronic interactions there. The Al-doped interface exhibits a metal-ionic mixed character, while the Zn- and Mn-doped interfaces show ionic bond characteristics with weak metallic interactions. Experimental results confirm that Al and Mn elements form enrichment zones around Ti particles, suppressing Zn diffusion toward the interface. This elemental enrichment promotes strong interfacial bonding between Ti particles and the Mg matrix, enabling efficient load transfer.</p>

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Effects of alloying elements on Ti/Mg interfacial properties: first-principles combined with experiments

  • 期刊论文

  • 发表日期：

    2026年3月29日

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  • Wenbo Guo,
  • Shulin Lü,
  • Junxu Shi,
  • Kewang Xiang,
  • Zhaoxiang Yan,
  • Zhimin Wu,
  • Jianyu Li,
  • Shusen Wu

摘要

The influence mechanism of alloying elements Al, Zn, and Mn on the Ti/Mg interface was investigated via first-principles theoretical calculations combined with experimental tests. Theoretical calculation results show that Al, Zn, and Mn all enhance the bonding strength of the Ti/Mg interface. Among them, Mn exhibits the highest propensity for interfacial segregation and forms Mn–Ti compounds, thereby further improving the interfacial bonding strength. Additionally, electronic structure analysis reveals that Al, Zn, and Mn at the interface enhance electronic interactions there. The Al-doped interface exhibits a metal-ionic mixed character, while the Zn- and Mn-doped interfaces show ionic bond characteristics with weak metallic interactions. Experimental results confirm that Al and Mn elements form enrichment zones around Ti particles, suppressing Zn diffusion toward the interface. This elemental enrichment promotes strong interfacial bonding between Ti particles and the Mg matrix, enabling efficient load transfer.