Effect of periodic image interactions on kink pair activation of screw dislocation

F Shuang and R Ji and LM Xiong and W Gao, COMPUTATIONAL MATERIALS SCIENCE, 228, 112369 (2023).

DOI: 10.1016/j.commatsci.2023.112369

Periodic boundary condition along a dislocation line is commonly used in computing activation barriers or formation energies of kink pair of screw dislocation in BCC metals. Although the effect of periodic image interactions on the computation results is obvious, there had been no comprehensive analysis on such effect. In this work, we quantify it through combined nudged elastic band (NEB) simulations and theoretical analysis based on dislocation mechanics. The NEB calculation result demonstrates a non-negligible size dependence on the activation barrier at zero and low stresses. The theoretical analysis offers a practical approach to quantify such size effect without the need of time-consuming NEB simulations. Notably, a simple relationship between kink activation barrier and dislocation line length is derived at zero stress, offering a new approach to compute kink pair formation energy based on NEB simulation results.

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