Modelling the Corrosion of Mg-Zn Coatings

第一性原理理论将用于研究镁锌合金腐蚀产物的形成。水-合金界面的平均热力学目前仅从电化学测量来估计，并且不能解释在显微镜中观察到的复杂的介观有序相。目前提出的动力学机制是基于一个测量的电极电流，不直接提供分子水平的信息。在这个项目中，将计算纯元素和合金的表面Pourbaix图，并探索氢氧化物形成的机制。

First principles theory will be used to investigate the formation of corrosion product on Mg-Zn alloys. The average thermodynamics of the water-alloy interface is currently estimated from electrochemical measurements only and fails to explain the complex mesoscale ordered phases observed in microscopy. Currently proposed kinetic mechanisms are based one measured electrode currents which do not provide molecular level information directly. In this project surface Pourbaix diagrams will be computed for the pure elements and alloys and mechanisms for oxy-hydroxide formation explored.