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

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.