Cu and Ag low-angle symmetric tilt grain boundaries for solute segregation study

The dataset contains Cu and Ag low angle symmetric tilt grain boundaries with tilt axis along the [0 0 1] direction built with the software Atomsk and relaxed with the software LAMMPS. These grain boundaries can be readily modeled in the continuum as an infinite array of non dissociated edge dislocations. The dataset contains also the associated segregation energy maps for an atom of Ag in substitution in Cu and an atom of Ni in substitution in Ag. The interatomic potentials of [1] and [2] were used to perform the simulations with LAMMPS, respectively. All the files are LAMMPS dump text files which can be visualized by several visualization tools for MD simulation trajectories like OVITO or VMD. [1] P. L. Williams, Y. Mishin, J. C. Hamilton, An embedded-atom potential for the Cu–Ag system, Modelling and Simulation in Materials Science and Engineering 14 (5) (2006) 817–833 [2] Z. Pan, V. Borovikov, M. I. Mendelev, F. Sansoz, Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag, Modelling and Simulation in Materials Science and Engineering 26 (7) (2018) 075004