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.