Generalized stacking fault energy surface mismatch and dislocation transformation

Even though the fundamental rules governing dislocation activities have been well established in the past century, we report a phenomenon, dislocation transformation, governed by the generalized-stacking-fault energy surface mismatch (GSF mismatch for short) between two co-existing phases. By carrying out ab-initio-informed microscopic phase-field simulations, we demonstrate that the GSF mismatch between a high symmetry matrix phase and a low symmetry precipitate phase can transform an array of identical full dislocations in the matrix into an array of two different types of full dislocations when they shear through the precipitates. The precipitates serve as a passive Shockley partial source, creating new Shockley partial dislocations that are neither the ones from the dissociation of the full dislocation. This phenomenon enriches our fundamental understanding of partial dislocation nucleation and dislocation-precipitate interactions, offering additional opportunities to tailor work-hardening and twinning processes in alloys strengthened by low-symmetry precipitate phases.

First-Principles Study on the Elastic Constants and Structural and Mechanical Properties of 30° Partial Dislocation in GaAs

The second-order elastic constants, third-order elastic constants, and the generalized-stacking-fault energy for semiconductor GaAs are investigated using the first-principles calculations. The predictions of elastic constants are obtained from the coefficients of the fitted polynomials of the energy-strain functions. It is found that the nonlinear elastic effects must be considered when the applied deformations are larger than approximately 1.5%. With the Lagrangian strains up to 6.4%, the terms included up to third order in energy expansion functions are sufficient. The elastic constants given in this work agree well with the previous results and experimental data except for C144. C144 given by the present paper is a positive value, and the estimated 3 GPa agrees well with the experimental result of 2 GPa. The research results can provide a reference for understanding the elasticity of GaAs. The generalized-stacking-fault energy has been calculated without and with structural relaxation, respectively. The unstable stacking fault energy with structural relaxation is about two-thirds of that without relaxation. The dislocation width and Peierls stress for 30° partial in GaAs have been investigated based on the improved P-N theory. The dislocation width is very narrow (only about one-fifth of Burgers vector b), which is reasonable for covalent materials. The Peierls stress is about 4 GPa, in good agreement with the experimental result of 2∼3 GPa.