Dislocation Mobilities in BCC and B2 Metals as Determined from Atomistic Simulations

Description

Data regarding the velocity of dislocations subjected to different stresses at temperatures  determined by molecular dynamics simulations in a tar file. The simulation setup and main results are presented in Setup_and_resulting_plots.pdf The folder RESULTS contains the results for edge dislocations in the folder EDGE-DISLOCATION and the results of screw dislocations in the folder SCREW-DISLOCATION Two types of resulting data are provided in RESULTS: - Steady state velocities (6th column, unit Angstrom/ps) as function of shear stress (2nd column, unit MPa) and temperature (1st column, unit Kelvin), these are named: v_tau_T*.dat - Dislocation position (2nd column, unit Angstrom) as function of time (1st column, unit ps) for different dislocations, stress and temperature, these are named: x_t_T*K_tau*MPa_*.dat # Studied Materials/crystal structures Fe/bcc W/bcc NiAl/B2 # Studied potentials: Fe_Chiesa     : https://www.ctcms.nist.gov/potentials/entry/2011--Chiesa-S-Derlet-P-M-Dudarev-S-L-Swygenhoven-H-V--Fe-33/ Fe_Mendelev_II: https://www.ctcms.nist.gov/potentials/entry/2003--Mendelev-M-I-Han-S-Srolovitz-D-J-et-al--Fe-2/ W_Wang        : https://www.ctcms.nist.gov/potentials/entry/2013--Wang-J-Zhou-Y-L-Li-M-Hou-Q--W/ NiAl_Pun      : https://www.ctcms.nist.gov/potentials/entry/2009--Purja-Pun-G-P-Mishin-Y--Ni-Al/ # Studied dislocations    / Potential      / Temparature perfect edge dislocation  / Fe_Chiesa      / 30K perfect edge dislocation  / Fe_Chiesa      / 300K perfect edge dislocation  / Fe_Mendelev_II / 30K perfect edge dislocation  / Fe_Mendelev_II / 300K perfect edge dislocation  / W_Wang         / 30K perfect edge dislocation  / W_Wang         / 300K perfect edge dislocation  / NiAl_Pun       / 30K perfect edge dislocation  / NiAl_Pun       / 300K perfect screw dislocation / NiAl_Pun       / 30K The files necessary to reproduce the results in the folder SIMULATION-FILES and described there.

Resources

Name Format Description Link
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-4064862
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-4064862

Tags

  • embedded-atom-method-(eam)-potential
  • molecular-dynamics
  • dislocation
  • discrete-dislocation-dynamics-simulations

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