Atomistic survey of grain boundary-dislocation interactions in FCC Nickel

Published: 22 April 2019| Version 1 | DOI: 10.17632/m7k9fzwyyr.1
Devin W Adams,


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.


Steps to reproduce

A description of the simulations is provided in the accompanying article.


Brigham Young University


Nickel, Molecular Dynamics, Dislocation, Grain Boundary