Multiscale simulation data for demonstrating the analogy between grain boundaries and Brownian ratchets

We demonstrate that grain boundaries (GBs) behave as Brownian ratchets, exhibiting direction-dependent mobilities and unidirectional motion under oscillatory driving forces or cyclic thermal annealing. We observed these phenomena for nearly all non-symmetric GBs but not for symmetric ones. Our observations build upon molecular dynamics and phase-field crystal simulations for a wide range of GB types and driving forces in both bicrystal and polycrystalline microstructures. We corroborate these simulation results through in situ experimental observations. We analyze these results with a Markov chain model and explore the implications of GB ratchet behavior for materials processing and microstructure tailoring., , , # Grain Boundaries are Brownian Ratchets [https://doi.org/10.5061/dryad.0k6djhb8v](https://doi.org/10.5061/dryad.0k6djhb8v) Here, we provide the input files and the data for plotting the figures in the Main Text. ## !Update of our database! Since the acceptance and publication of our paper, our friends and colleagues are all interested in whether larger acceleration in grain growth rate through cyclic annealing can be achieved. We update the dataset to a new version with an additional set of cyclic annealing simulations indicating more robust evidence of cyclic annealing-accelerating grain growth. The additional data can be found in the folder “New_PFC_Grain_Growth_Simulation_with_Larger_Acceleration” and the details and discussion can be found in the README file in the same folder. ## Description of the data and file structure First of all, we provide the data in each folder to reproduce the plots in all the figures (in either xlsx or csv form). Furthermore, in the current da...我们的研究表明，晶界（grain boundaries, GBs）可视为布朗棘轮（Brownian ratchets），在振荡驱动力或循环热退火作用下会表现出取向相关的迁移率与单向运动特性。该现象在几乎所有非对称晶界中均被观测到，但对称晶界未出现此类行为。本研究基于分子动力学（molecular dynamics）与相场晶体模拟（phase-field crystal simulations），针对双晶与多晶微结构中多种晶界类型与驱动力条件开展了模拟，并通过原位实验观测佐证了上述模拟结果。我们采用马尔可夫链模型（Markov chain model）对上述结果进行了分析，并探讨了晶界棘轮行为对材料加工与微结构调控的潜在意义。 # 晶界为布朗棘轮 [https://doi.org/10.5061/dryad.0k6djhb8v](https://doi.org/10.5061/dryad.0k6djhb8v) 本文提供了复现正文中所有图表所需的输入文件与绘图数据。 ## 数据集更新说明！ 本文论文被接收并发表后，诸多同行与合作者均关注能否通过循环退火实现晶粒生长速率的更大幅度提升。 我们现已将数据集更新至新版本，新增了一组循环退火模拟数据，为循环退火促进晶粒生长提供了更为确凿的佐证。 新增数据可在名为"New_PFC_Grain_Growth_Simulation_with_Larger_Acceleration"的文件夹中获取，相关细节与讨论可参见该文件夹内的README文件。 ## 数据与文件结构说明 首先，各文件夹内均提供了可复现所有图表绘图结果的数据（格式为xlsx或csv）。 此外，在当前的数...