Glide Mobility of a-Type Edge Dislocations in Aluminum Nitride by Molecular Dynamics Simulation

YT Zhao and DY Fu and QK Wang and JL Huang and D Lei and ZM Ren and L Wu, ACS OMEGA (2021).

DOI: 10.1021/acsomega.1c05483

Classical molecular dynamics simulations are performed to investigate the motion of a-type edge dislocations in wurtzite aluminum nitride (AlN). The nucleation and propagation of kinks are observed via the dislocation extraction algorithm. Our simulation results show that the nucleation energy of the kink pair in AlN is 1.2 eV and that the migration energy is 2.8 eV. The Peierls stress of the 1/3(11 (2) over bar0)10 (1) over bar0 edge dislocation at 0 K is 15.9 GPa. The viscous motion of dislocations occurs when tau > tau(p), and the dislocation velocity is inversely proportional to the temperature and directly proportional to the applied stress. Below room temperature, the value of the critical resolved shear stress (CRSS) on the prismatic plane is the lowest, which suggests that the dislocation mobility on the prismatic plane is the easiest. The CRSS on the pyramidal plane is always the highest at all temperatures, which suggests that pyramidal slip is the hardest among these three slip systems.

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