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(Ag28Cu72)xNiy/Ti体系润湿铺展行为的分子动力学模拟

Molecular dynamics simulations of the wetting and spreading behaviour of the (Ag28Cu72)xNiy/Ti system

  • 摘要: 为了从原子尺度阐明AgCuNi/Ti体系的润湿铺展机制、动力学特性及其影响因素,文中通过分子动力学模拟系统地探讨了不同温度和Ni元素含量条件下该体系的润湿行为. 重点分析了界面元素扩散及相结构变化对润湿过程的影响. 结果表明,在(Ag72Cu28)xNiy/Ti体系中,液滴中的Cu原子与基板中的Ti原子发生显著的溶解,形成体心立方(body-centred cubic, BCC)结构的Cu-Ti化合物和面心立方(face-centred cubic, FCC)结构的Ag固溶体. 随着液滴中Ni元素含量的增加,Cu-Ti 反应变得更加显著,导致更多的BCC结构Cu-Ti化合物形成,并促进了FCC结构Ag固溶体的生成. Ni含量的提升不仅加剧了Cu-Ti间的化学反应,还影响了整个润湿过程的动力学特性. 此外,温度对润湿行为也有重要影响,较高温度下Cu-Ti反应速率加快,较高的温度有助于实现更好的润湿效果.

     

    Abstract: In order to elucidate the wetting spreading mechanism, kinetic properties and their influencing factors of the AgCuNi/Ti system on an atomic scale, the present study systematically investigates the wetting behaviour of the system at different temperatures and nickel (Ni) contents through molecular dynamics simulations. The study focuses on analysing the influence of interfacial element diffusion and phase structure changes on the wetting process. The results show that in the (Ag72Cu28)xNiy/Ti system, the Cu atoms in the droplet react with the Ti atoms in the substrate in a significant solvation reaction, forming Cu-Ti compounds with body-centred cubic (BCC) structure and Ag solid solutions with face-centred cubic (FCC) structure. With the increase of Ni content in the droplets, the Cu-Ti reaction became more significant, leading to the formation of more BCC Cu-Ti compounds and promoting the generation of FCC Ag solid solutions.The increase of Ni content not only intensified the chemical reaction between Cu-Ti, but also significantly affected the kinetic properties of the whole wetting process. In addition, it was found that the temperature also had an important effect on the wetting behaviour, with higher temperatures resulting in faster Cu-Ti reaction rates and better wetting effects.

     

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