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

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