Thermally-activated non-Schmid glide of screw dislocations in W using atomistically-informed kinetic Monte Carlo simulations

Stukowski, Alexander; Cereceda, David; Swinburne, Thomas D.; Marian, Jaime

doi:10.1016/j.ijplas.2014.08.015

Thermally-activated non-Schmid glide of screw dislocations in W using atomistically-informed kinetic Monte Carlo simulations

Journal Article · Tue Sep 16 00:00:00 EDT 2014 · International Journal of Plasticity

DOI:https://doi.org/10.1016/j.ijplas.2014.08.015· OSTI ID:1809152

Stukowski, Alexander ^[1]; Cereceda, David ^[2]; Swinburne, Thomas D. ^[3]; Marian, Jaime ^[4]

Darmstadt Univ. of Technology (Germany). Institute of Materials Science; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate; Univ. Politecnica de Madrid (Spain). Instituto de Fusion Nuclear
Imperial College, London (United Kingdom). Dept. of Physics; CCFE, Culham Science Centre, Abington (United Kingdom)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate

Thermally-activated 1/2<111> screw dislocation motion is the controlling plastic mechanism at low temperatures in body-centered cubic (bcc) crystals. Dislocation motion proceeds by nucleation and propagation of atomic-sized kink pairs in close-packed planes. The atomistic character of kink pairs can be studied using techniques such as molecular dynamics (MD). However, MD’s natural inability to properly sample thermally-activated processes as well as to capture {110} screw dislocation glide calls for the development of other methods capable of overcoming these limitations. Here we develop a kinetic Monte Carlo (kMC) approach to study single screw dislocation dynamics from room temperature to 0.5T_mand at stresses 0 < σ < 0.9σ_P, where Tm and σ_P are the melting point and the Peierls stress. The method is entirely parameterized with atomistic simulations using an embedded atom potential for tungsten. To increase the physical fidelity of our simulations, we calculate the deviations from Schmid’s law prescribed by the interatomic potential used and we study single dislocation kinetics using both projections. We calculate dislocation velocities as a function of stress, temperature, and dislocation line length. We find that considering non-Schmid effects has a strong influence on both the magnitude of the velocities and the trajectories followed by the dislocation. We finish by condensing all the calculated data into effective stress and temperature dependent mobilities to be used in more homogenized numerical methods.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1809152

Alternate ID(s):: OSTI ID: 1252302

Report Number(s):: LLNL-JRNL--663799; 785027

Journal Information:: International Journal of Plasticity, Journal Name: International Journal of Plasticity Journal Issue: C Vol. 65; ISSN 0749-6419

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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