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<p>Cu/Ti composite plates, as structural and functional materials, were prepared by rolling and vacuum heat treatment. Molecular dynamics simulations and thermodynamic calculations were applied to illustrate the heterogeneous interfacial structure evolution effect on elemental diffusion behavior. The results show that the contribution of thermal effect to elemental diffusion distance is about 58&#xa0;μm after diffusion heat treatment at 800°C for 8&#xa0;h. The effect of deformation and thermal to the elemental diffusion distance is approximately equal when the equivalent strain is 2.549. In the thermal and mechanical coupling state, the elemental diffusion distance shows three stages of rapid growth, slow growth and sharp growth with equivalent strain increase. After rolling with an equivalent strain of 6.77 and 800°C/8&#xa0;h diffusion heat treatment, the diffusion coefficient is increased by three magnitudes. Diffusion activation energy is reduced by &gt; 30% compared with the thermal state, which is characterized by super-diffusion. The stress beam between rolls and mechanical incompatibility of the heterogeneous interface causes microstructures such as twins to germinate preferentially near rolls and interfaces. It has a significant effect on elemental diffusion behavior.</p>

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Molecular Dynamics Simulation of Cu/Ti Heterogeneous Interface Evolution and the Elemental Diffusion Behavior

  • 期刊论文

  • 发表日期：

    2025年5月15日

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  • Yingming Tu,
  • Ke Cheng,
  • Jinlong Li,
  • Tongguang Zhai,
  • Cainian Jing

摘要

Cu/Ti composite plates, as structural and functional materials, were prepared by rolling and vacuum heat treatment. Molecular dynamics simulations and thermodynamic calculations were applied to illustrate the heterogeneous interfacial structure evolution effect on elemental diffusion behavior. The results show that the contribution of thermal effect to elemental diffusion distance is about 58 μm after diffusion heat treatment at 800°C for 8 h. The effect of deformation and thermal to the elemental diffusion distance is approximately equal when the equivalent strain is 2.549. In the thermal and mechanical coupling state, the elemental diffusion distance shows three stages of rapid growth, slow growth and sharp growth with equivalent strain increase. After rolling with an equivalent strain of 6.77 and 800°C/8 h diffusion heat treatment, the diffusion coefficient is increased by three magnitudes. Diffusion activation energy is reduced by > 30% compared with the thermal state, which is characterized by super-diffusion. The stress beam between rolls and mechanical incompatibility of the heterogeneous interface causes microstructures such as twins to germinate preferentially near rolls and interfaces. It has a significant effect on elemental diffusion behavior.