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首页> 外文期刊>Crystal growth & design >Development of Compositional Patterns during the Growth of Solid Solutions from Aqueous Solutions: A Cellular Automaton Simulation
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Development of Compositional Patterns during the Growth of Solid Solutions from Aqueous Solutions: A Cellular Automaton Simulation

机译：水溶液中固溶体生长过程中组成模式的发展：细胞自动机模拟

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摘要

Crystal growth of solid solutions (SS) in aqueous media frequently leads to the development of oscillatory compositional patterns. Oscillatory zoning (OZ) has recurrently attracted the attention of researchers hypothesizing different generation mechanisms, some of which have been implemented in computer models. Unfortunately, these models typically disregard thermodynamic factors such as the solubility of the SS end-members, which have been shown to be fundamental in the development of compositional patterns. Using a broader approach, this work aims to reproduce the compositional evolution of SS crystals, regardless of whether OZ occurs. We use a cellular automaton model that simulates diffusion and attachment of growth units to a crystal surface, taking(Cd,Ca)CO_3 and (Sr,Ba)CO_3 as example systems. The model demonstrates the importance of the solubility difference among the SS end-members. When that difference is small, the crystals grow fairly homogeneous in composition; however, they tend to develop a sharp compositional zoning when the end-member solubility products differ by orders of magnitude. A compositiondependent kinetic parameter, the threshold supersaturation, is also shown to strongly influence the crystallization behavior. The simulations are qualitative but reproduce the main features of the experimental patterns and provide a rough estimation of ionpartitioning during crystal growth under non-steady-state conditions.
机译：水性介质中固溶体（SS）的晶体生长通常会导致振荡成分模式的发展。振荡分区（OZ）经常引起研究人员的注意，他们推测了不同的生成机制，其中一些已在计算机模型中实现。不幸的是，这些模型通常忽略了热力学因素，例如SS端基的溶解度，这已被证明是组成图案发展的基础。这项工作旨在使用更广泛的方法来再现SS晶体的组成演变，而不管是否出现OZ。我们使用元胞自动机模型，以（Cd，Ca）CO_3和（Sr，Ba）CO_3为例，模拟生长单元向晶体表面的扩散和附着。该模型证明了SS端基之间溶解度差异的重要性。当差异很小时，晶体的成分会相当均匀地生长。但是，当末端成员的溶解度产物相差一个数量级时，它们往往会形成尖锐的成分分区。还显示了取决于组成的动力学参数，阈值过饱和，强烈影响结晶行为。该模拟是定性的，但重现了实验模式的主要特征，并提供了在非稳态条件下晶体生长过程中离子分配的粗略估计。

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