论文标题

将游离扩散模型与限制晶体生长和溶解的微观模型直接耦合

Direct Coupling of Free Diffusion Models to Microscopic Models of Confined Crystal Growth and Dissolution

论文作者

Høgberget, Jørgen, Dysthe, Dag K., Jettestuen, Espen

论文摘要

我们将一个自由的溶质扩散模型与晶体表面生长模型相结合,该模型由但不限于(2 + 1)维固体固体(SOS)模型,该模型被平坦表面限制。我们使用基于最近的邻居相互作用的溶解速率的动力学蒙特卡洛(KMC)来求解表面动力学的主方程,并使用外部随机步行步行来建模溶质颗粒的菲奇亚人扩散。通过使用平均第一通道时间(MFPT)计算的自由粒子的沉积速率直接耦合,该粒子被发现扩展为$ r^{ - 4} $。研究了两种变体:忽略(径向),而不是忽略视线(路径)。参考模型,例如均匀浓度(随机沉积)和晶格扩散(晶格延伸到液体中)进行比较。我们发现表面动力学的宏观极限均由所有模型再现。自由扩散模型比参考模型产生的平衡粗糙度和高度自相关长度较小,并且在紧密的约束中发现表现良好。还证明,晶格扩散在紧密的约束中不能很好地工作。两个MFPT模型的行为与平衡和溶解非常接近,但随着表面生长速度的提高而变得越来越不同。通过模拟一侧通量边界条件的空腔来使用该模型。结论是,新模型在禁闭方面表现出色,而实际上可以忽略视线,因为显性沉积位点可能处于视线状态,从而最大程度地减少了耦合中所需的CPU时间。

We couple a free solute diffusion model to a model of crystal surface growth represented by, but not limited to, a (2 + 1)-dimensional solid-on-solid (SOS) model confined by a flat surface. We use kinetic Monte Carlo (KMC) with dissolution rates based on nearest-neighbor interactions to solve the Master equation for the surface dynamics, and we use an offlattice random walk to model the Fickian diffusion of the solute particles. The two solvers are coupled directly through deposition rates of the free particles calculated using the mean first passage time (MFPT) of deposition that is found to scale as $r^{-4}$. Two variants are studied: ignoring (radial) and not ignoring the line of sight (pathfinding). Reference models such as uniform concentration (random deposition) and lattice diffusion (crystal lattice extended into the liquid) are used for comparison. We find that the macroscopic limit of the surface dynamics is reproduced by all models. The free diffusion models produce a lower equilibrium roughness and a smaller height autocorrelation length than the reference models, and are found to behave very well in tight confinements. It is also demonstrated that lattice diffusion does not work well in tight confinements. The two MFPT models behave very similarly close to equilibrium and for dissolution, but becomes increasingly different with increasing surface growth speed. The model is put to use by simulating a cavity with a flux boundary condition at one side. The conclusion is that the new model excels in confinement, and line of sight can in practice be ignored since the dominant deposition sites likely are in line of sight, which minimizes the CPU-time needed in the coupling.

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