Datasets for shear coupling behavior in FCC Ni and BCC Fe grain boundaires

The following datasets are based on the output from the atomistic survey of the shear coupling behavior in 388 FCC Ni and 408 BCC Fe GBs. The GB structures are based on the Olmsted (Acta Materialia 57.13 (2009): 3694-3703; Acta materialia 57.13 (2009): 3704-3713. ) and Ratanaphan (Acta Materialia 88 (2015): 346-354.) dataset for Ni and Fe, respectively. The method used for the atomistic survey is the ramped synthetic driving force (RSDF) method based on molecular dynamics simulations. The surveyed temperature range is 100 - 1000 K for Ni and 100 - 1400 K for Fe. The specific datasets include: 1. List of GBs showing transition in shear coupling behavior. 2. List of GBs showing constant shear coupling factor. 3. List of GBs showing no shear coupling. 4. List of shear coupling factors in Ni GBs between 100-1000K. 5. List of shear coupling factors in Fe GBs between 100-1400K. 6. Total GB and shear displacement in Ni between 100 - 1000K. 7. Total GB and shear displacement in Fe between 100 - 1400K. 8. Fundamental zone plots of total shear in sigma3-11 GBs in Fe between 100 - 1400 K. 9. Fundamental zone plots of total shear in sigma3-13 GBs in Ni between 100 - 1000K. 10. Atomistic files of Ni GBs color-coded to show the shear coupling behavior at 100K. For best visualization, please open each cfg file by Ovitio and choose "color coding" by "type". 11. Atomistic files of Fe GBs color-coded to show the shear coupling behavior at 100K. For best visualization, please open each cfg file by Ovitio and choose "color coding" by "type".本数据集基于针对388个面心立方（Face-Centered Cubic, FCC）镍晶界（grain boundary, GB）与408个体心立方（Body-Centered Cubic, BCC）铁晶界的剪切耦合行为开展的原子级调研结果。其中，镍与铁的晶界结构分别源自Olmsted（Acta Materialia 57.13 (2009): 3694-3703；Acta Materialia 57.13 (2009): 3704-3713）以及Ratanaphan（Acta Materialia 88 (2015): 346-354）的公开数据集。本次原子级调研采用基于分子动力学模拟的斜坡合成驱动力（ramped synthetic driving force, RSDF）方法。调研温度范围为：镍体系100~1000 K，铁体系100~1400 K。 本数据集包含以下11项具体内容： 1. 呈现剪切耦合行为转变的晶界列表 2. 呈现恒定剪切耦合因子的晶界列表 3. 无剪切耦合行为的晶界列表 4. 100~1000 K范围内镍晶界的剪切耦合因子列表 5. 100~1400 K范围内铁晶界的剪切耦合因子列表 6. 100~1000 K范围内镍体系的总晶界与剪切位移数据 7. 100~1400 K范围内铁体系的总晶界与剪切位移数据 8. 100~1400 K范围内铁σ3-11型晶界总剪切行为的基本区域图 9. 100~1000 K范围内镍σ3-13型晶界总剪切行为的基本区域图 10. 100 K下按剪切耦合行为进行颜色编码的镍晶界原子结构文件，最佳可视化效果建议：使用Ovitio打开每个.cfg文件，并选择按"类型"执行"颜色编码"。 11. 100 K下按剪切耦合行为进行颜色编码的铁晶界原子结构文件，最佳可视化效果建议：使用Ovitio打开每个.cfg文件，并选择按"类型"执行"颜色编码"。