Sets of atomic configurations created in the process of constructing mixed-type dislocations in FCC Al

Published: 14 September 2018| Version 2 | DOI: 10.17632/km6wkk6xpf.2
Konstantin Khromov


FCC_Al_mixed_1x256x128.tgz and FCC_Al_mixed_15x32x16.tgz are the archives with atomic positions. The atomic positions are created during the atomic positions relaxation in the process of mixed-type dislocations construction in FCC Al. 1x256x128 and 15x32x16 refer to the corresponding size of the simulations volume. The *.dat files are the initial configurations created by removing atomic planes, these files are submitted to the LAMMPS software. dump* files are the intermediate results saved by LAMMPS. en.avi and disl.avi are the animations depicting the process of the mixed dislocations creation by the relaxation of the initial configuration with the subsequent dislocation dynamics under applied uniaxial tensile stress and temperature. The animations are created using OVITO software. in en.avi the atoms are colored according to their total energy, blue color corresponds to -3.36 eV, and red color - to -3.07 eV. disl.avi is obtained by applying the DXA dislocation analysis algorithm as implemented in OVITO. The blue lines represent the ideal dislocations, and the green lines are dislocations split according to the Shockley scheme.



Computational Materials Science, Dislocation Structure