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<p>To investigate the influence of temperature on the interfacial phase transformation between hexagonal close-packed (HCP) and face-centered cubic (FCC) structures during ball milling, molecular dynamics simulations were conducted to study the atomic-scale evolution of pure titanium. Changes in the crystal structure and dislocation evolution were observed. The effects of ball milling at different temperatures ranging from 300 to 1200&#xa0;K on titanium's mechanical properties, crystal structure, and dislocation evolution were analyzed. The study revealed that some Shockley partial dislocations are associated with FCC stacking faults. Moreover, due to the synergistic effects of frictional shear and thermal activation, a unique core–shell structure was formed, where an outer shell enriched with FCC and body-centered cubic (BCC) structures encapsulates an HCP core. This suggests the presence of a non-equilibrium transformation pathway facilitated by interfacial dislocation activity and defect migration. This work provides insights into the solid-state phase transformation of titanium, offering theoretical guidance for designing thermally stable, wear-resistant materials in powder metallurgy and tribological applications.</p>

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Evolution of Temperature-Regulated Interfaces and Phase Transformation in Titanium Powder During Ball Milling

  • 期刊论文

  • 发表日期：

    2025年10月16日

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  • Si Chen,
  • Yan-li Jiang,
  • Xiao-dong Nong,
  • Liang Yu

摘要

To investigate the influence of temperature on the interfacial phase transformation between hexagonal close-packed (HCP) and face-centered cubic (FCC) structures during ball milling, molecular dynamics simulations were conducted to study the atomic-scale evolution of pure titanium. Changes in the crystal structure and dislocation evolution were observed. The effects of ball milling at different temperatures ranging from 300 to 1200 K on titanium's mechanical properties, crystal structure, and dislocation evolution were analyzed. The study revealed that some Shockley partial dislocations are associated with FCC stacking faults. Moreover, due to the synergistic effects of frictional shear and thermal activation, a unique core–shell structure was formed, where an outer shell enriched with FCC and body-centered cubic (BCC) structures encapsulates an HCP core. This suggests the presence of a non-equilibrium transformation pathway facilitated by interfacial dislocation activity and defect migration. This work provides insights into the solid-state phase transformation of titanium, offering theoretical guidance for designing thermally stable, wear-resistant materials in powder metallurgy and tribological applications.