Understanding the mechanism that controls cement hydration and its stages is a long-standing challenge. Over a decade ago, the mineral dissolution theory was adopted from geochemistry to explain the hydration rate evolution of alite. The theory is not fully accepted by the community and deserves further investigation. In this work, we apply Kinetic Monte Carlo (KMC) simulations with the mineral dissolution theory as a conceptual framework to investigate and discuss alite dissolution. We build a Kossel crystal model system and parameterize the dissolution activation energies and frequencies based on experimental data. The resulting KMC model is capable of reproducing the dissolution rate and activation energies as a function of the dissolution free energy. The simulations indicate that mineral dissolution theory easily explains the induction and acceleration stages due to a continuous increase of the reactive area as the etch pits open. However, the deceleration stage is hardly reconcilable with the mechanism suggested in the literature, dislocation coalescence. Still, within the mineral dissolution theory umbrella, we propose and discuss an alternative mechanism based on dislocation exhaustion.

中文翻译：

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C[式略]S溶解机理的动力学蒙特卡罗研究

了解控制水泥水化及其阶段的机制是一个长期存在的挑战。十多年前，采用地球化学中的矿物溶解理论来解释阿利特的水化速率演化。该理论尚未被社会完全接受，值得进一步研究。在这项工作中，我们应用动力学蒙特卡罗（KMC）模拟，以矿物溶解理论作为概念框架来研究和讨论阿利特溶解。我们建立了科塞尔晶体模型系统，并根据实验数据参数化溶解活化能和频率。由此产生的 KMC 模型能够再现溶解速率和活化能作为溶解自由能的函数。模拟表明，矿物溶解理论很容易解释由于蚀刻坑打开时反应面积不断增加而导致的诱导和加速阶段。然而，减速阶段很难与文献中提出的位错聚结机制相一致。尽管如此，在矿物溶解理论的框架内，我们提出并讨论了基于位错耗尽的替代机制。