AI 中文总结
研究金属水相腐蚀，提出用广义速率方程扩展模拟时空尺度的方法，该方法能重现相关方程行为、描述原子局部重排，通过一维和二维示例验证，与其他方法吻合良好，拓展了腐蚀模拟能力。
AI 中文摘要
金属的水相腐蚀涉及多个相互关联的过程。因此，作为一个整体的腐蚀计算机模拟需要能够描述各个过程以及它们如何相互影响。原子模拟旨在在短时间内获取小空间区域的详细信息，所以仅靠原子模拟的理解存在局限性。本文提出一种使用广义速率方程来扩展可访问的长度和时间尺度的方法。结果表明，在某些极限情况下，该方法可简化为相场或细胞自动机方法。广义动力学方程能够重现常用于描述腐蚀的能斯特 - 普朗克方程和巴特勒 - 沃尔默方程所描述的行为。此外，该方法还能描述诸如化学反应等原子的局部重排。文中给出了说明性的一维和二维问题的示例结果，与其他方法吻合良好。
英文摘要
Aqueous corrosion of metals involves multiple interconnected processes. Thus, computer simulation of corrosion as a whole needs to be able to describe the individual processes and how they influence each other. Atomistic simulations are designed to obtain detailed information for small regions of space over short times. Thus there are limits to the understanding that can be obtained by atomistic simulations alone. Here is presented a method that uses generalised rate equations to extend the length and time scales that can be accessed. It is shown to reduce to either the phase field or cellular automata methods in certain limits. The generalised kinetic equations can reproduce the behaviour described by both the Nernst-Planck and Butler-Volmer equations, which are frequently used to describe corrosion. In addition, the method can describe local rearrangements of atoms such as chemical reactions. Example results are shown for illustrative 1D and 2D problems, with good agreement being found with other methods.
Comments27 pages, 6 figures
