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<p>Welding Ti-6Al-4V and Ti-4Al-2V alloys can achieve a balance between corrosion resistance and mechanical properties, while offering potential cost advantages. Consequently, elucidating the corrosion behavior at their welded interfaces holds significant engineering value. However, investigating atomic-scale corrosion mechanisms at welded interfaces remains challenging due to the lack of efficient algorithms for large-scale anodic dissolution simulations. We developed a computational framework that integrates the Butler–Volmer model with the deep potential function to simulate anodic dissolution behavior in Ti-6Al-4V/Ti-4Al-2V alloys. Results indicate that the Ti-Al-V deep potential function demonstrates high consistency with density functional theory (DFT) calculations in both Ti-6Al-4V and Ti-4Al-2V systems. Specifically, the root mean square errors (RMSEs) for energy predictions are 2.79&#xa0;meV/atom and 5.4&#xa0;meV/atom, with computational speeds 2-3 orders of magnitude faster compared to DFT. Subsequently, the corrosion potential and current density were calculated for Ti-Al-V alloys with varying compositions. In neutral environments, the corrosion current density of Ti-6Al-4V was predicted to be 10<sup>−7.657</sup> A/cm<sup>2</sup>, with experimental measurements yielding 10<sup>−7.20</sup> A/cm<sup>2</sup>. For Ti-4Al-2V, the corresponding values were 10<sup>−7.599</sup> A/cm<sup>2</sup> and 10<sup>−6.80</sup> A/cm<sup>2</sup>, respectively. The deviations between predicted and experimental values were all within 7%. Overall, this study establishes a new paradigm for the study of anodic dissolution of similar alloys.</p>

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High-Speed and Stable Deep-Learning Predictions of Anodic Dissolution of Ti-6Al-4V and Ti-4Al-2V Alloys

  • 期刊论文

  • 发表日期：

    2025年9月15日

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  • Le Zhao,
  • Peng Ou,
  • Jueyi Ye,
  • Ju Rong,
  • Xiaohua Yu,
  • Yutao Niu,
  • Li Ma,
  • Keyuan Chen

摘要

Welding Ti-6Al-4V and Ti-4Al-2V alloys can achieve a balance between corrosion resistance and mechanical properties, while offering potential cost advantages. Consequently, elucidating the corrosion behavior at their welded interfaces holds significant engineering value. However, investigating atomic-scale corrosion mechanisms at welded interfaces remains challenging due to the lack of efficient algorithms for large-scale anodic dissolution simulations. We developed a computational framework that integrates the Butler–Volmer model with the deep potential function to simulate anodic dissolution behavior in Ti-6Al-4V/Ti-4Al-2V alloys. Results indicate that the Ti-Al-V deep potential function demonstrates high consistency with density functional theory (DFT) calculations in both Ti-6Al-4V and Ti-4Al-2V systems. Specifically, the root mean square errors (RMSEs) for energy predictions are 2.79 meV/atom and 5.4 meV/atom, with computational speeds 2-3 orders of magnitude faster compared to DFT. Subsequently, the corrosion potential and current density were calculated for Ti-Al-V alloys with varying compositions. In neutral environments, the corrosion current density of Ti-6Al-4V was predicted to be 10−7.657 A/cm2, with experimental measurements yielding 10−7.20 A/cm2. For Ti-4Al-2V, the corresponding values were 10−7.599 A/cm2 and 10−6.80 A/cm2, respectively. The deviations between predicted and experimental values were all within 7%. Overall, this study establishes a new paradigm for the study of anodic dissolution of similar alloys.