Sensitivity of Dislocation-GB interactions to simulation setups in atomistic models

S Suresh and K Dang and SJ Fensin, COMPUTATIONAL MATERIALS SCIENCE, 221, 112085 (2023).

DOI: 10.1016/j.commatsci.2023.112085

Dislocation-grain boundary (GB) interactions play an integral role in strengthening of crystalline materials, and are dependent on external loading conditions and atomic arrangements at the grain boundary. While molecular dynamics (MD) simulations can provide critical insights into relationships between these parameters and the exact interaction, the outcomes are sensitive to the computational setup. In this work, we explore the effect of computational setup (system size, GB orientation and boundary conditions) on stress-controlled dislocation-grain boundary (DGB) reactions using MD simulations for a well-studied copper symmetric 112 tilt boundary. The study demonstrates that the DGB reactions (pinning, absorption, transmission, etc.) are sensitive to the system size and the orientation of the GB to the applied stress. Additionally, the current work shows that there is a critical system size for the dislocation-grain boundary reaction stresses to converge, one which was found to be much larger than the setups in comparable MD studies. This was attributed to the specific stress states and the influence of surfaces, fixed or free, as these computational setups are modified. Finally, a stress-controlled setup with minimal model artifacts is examined, and the effect of coupled Schmid and non-Schmid stress components on the dislocation-GB reactions are discussed.

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