Atomistic survey of grain boundary-dislocation interactions in FCC Nickel

This dataset analyzes 132 unique molecular dynamics simulations of grain boundary - dislocation interactions in 33 different FCC Ni bicrystals. Properties of the interaction that affect the likelihood of the different types of interactions are reported here. Of particular interest are geometric criteria, such as the residual Burgers vector, transmissivity factor, grain boundary energy, and grain boundary disorientation angle. In addition, other properties, such as the resolved shear stress, are also examined for their influence on the different types of events. Each of the 189 dislocation-GB unique interactions is listed on its own row, identified by its dislocation ID. The various attributes for the given interaction as obtained from calculations are listed in the first sheet labeled 'Calculated Data'. The second sheet, labeled 'Observations', lists the observed slip systems involved in the interaction for the impinging dislocations and subsequent reflected or transmitted dislocations (if any). The columns in the Calculated Data spreadsheet are described as follows: GB PID- The publication ID identifying the specific GB from the appendix to Olmsted's work, DOI:10.1016/j.actamat.2009.04.015 Dislocation ID- A unique identifier for each interaction. The format X.X has the first number identifying the GB PID and the second number identifying the specific dislocation interacting with the GB, as listed by order of the interactions. GB Type ID- Integer value identifying the specific GB types, as identified in the next column. GB Type- A list indicating whether the GB is a symmetric tilt or twist about the associated disorientation axis. Tilts A and B distinguish ambiguity between unique symmetric tilt GBs with identical disorientation angles. These follow the convention identified by Homer et al. DOI:10.1038/srep15476 (2015) Rotation about X-axis - The rotation of the bicrystal structure: 0, 90, 180, or 270 degrees around the X-axis before enlarging the bicrystal. Twist vs Tilt- 0 for Twist GBs and 1 for Tilt GBs. Partial vs Full Dislocation- 0 for partial and 1 for full dislocations. Disorientation- Disorientation angle in degrees between the two crystals as measured by Olmsted, DOI:10.1016/j.actamat.2009.04.015 Static GB Energy - Static GB energy as measured by Olmsted, DOI:10.1016/j.actamat.2009.04.015 Max TF- Maximum available Transmissivity Factor for an interaction considering all the 1) full dislocations or 2) full and partial dislocations possible. Min RBV- Minimum available residual Burgers vector for an interaction considering all the 1) full dislocations or 2) full and partial dislocations possible. Event Stress- The Event Stress in MPa for the interaction. Event Type- The way the dislocation interacted with the GB: 1 = Transmission, 2 = Absorption, 3 = Reflection. This work was funded by the U.S. Department of Energy grant number DE-SC0012587.本数据集针对33种不同面心立方（face-centered cubic, FCC）镍双晶中的晶界（grain boundary, GB）-位错（dislocation）相互作用，分析了132组独特的分子动力学（molecular dynamics）模拟结果。本文报道了影响不同相互作用类型发生概率的各项相互作用特性，其中重点关注几何判据，包括残余伯格斯矢量、透射因子（Transmissivity Factor）、晶界能以及晶界取向差角。此外，本文还考察了分解切应力等其他特性对各类相互作用事件的影响。 189组独特的晶界-位错相互作用均以单独一行列出，并通过位错ID进行唯一标识。从计算中提取的各相互作用属性已收录于首个名为"Calculated Data（计算数据）"的工作表中；第二个名为"Observations（观测结果）"的工作表则列明了碰撞位错以及后续反射或透射位错（若存在）所涉及的观测滑移系。 "Calculated Data（计算数据）"工作表的各列说明如下： GB PID：源自Olmsted研究附录的特定晶界公开标识符，DOI:10.1016/j.actamat.2009.04.015 Dislocation ID（位错ID）：每组相互作用的唯一标识符。格式为X.X，其中第一位数字对应晶界PID，第二位数字对应与该晶界发生相互作用的特定位错，按相互作用的先后顺序排列。 GB Type ID：用于标识特定晶界类型的整数值，具体类型将在下一列说明。 GB Type（晶界类型）：用于说明晶界是围绕指定取向差轴的对称倾转晶界还是扭转晶界。针对具有相同取向差角的独特对称倾转晶界之间的歧义，通过A、B型倾转加以区分，该命名遵循Homer等人2015年发表于DOI:10.1038/srep15476的研究中的惯例。 Rotation about X-axis（绕X轴旋转量）：双晶结构在放大前绕X轴的旋转角度，取值为0、90、180或270度。 Twist vs Tilt（扭转/倾转标识）：0代表扭转晶界，1代表倾转晶界。 Partial vs Full Dislocation（部分位错/全位错标识）：0代表部分位错，1代表全位错。 Disorientation（取向差角）：Olmsted测得的两个晶体之间的取向差角，单位为度，DOI:10.1016/j.actamat.2009.04.015 Static GB Energy（静态晶界能）：Olmsted测得的静态晶界能，DOI:10.1016/j.actamat.2009.04.015 Max TF（最大透射因子）：考虑所有1）全位错或2）全位错与部分位错可能组合的情况下，单组相互作用的最大可用透射因子。 Min RBV（最小残余伯格斯矢量）：考虑所有1）全位错或2）全位错与部分位错可能组合的情况下，单组相互作用的最小可用残余伯格斯矢量。 Event Stress（相互作用应力）：该相互作用的应力值，单位为兆帕（MPa）。 Event Type（相互作用类型）：位错与晶界的相互作用模式：1=透射，2=吸收，3=反射。 本研究由美国能源部资助，资助编号为DE-SC0012587。