Effect of uniaxial strain on adatom diffusion across {1 1 1}-faceted step

Diffusion of Pt adatom across the strained {1 1 1}-faceted step is studied by embedded atom method along with nudged elastic band method. For adatom on the flat (1 1 1) surface, the anisotropic diffusion behavior is found as the uniaxial strain is imposed. For the strained {1 1 1}-faceted step, our results show that the maximum energy barrier for adatom crossing step edge remains approximately constant as the strain varied from −1.0% to 1.0%, and there is a rise as the larger uniaxial strain is applied. The calculated energy barrier for adatom diffusion along the step edge increases with increasing tensile strain, and the slope of the straight line is small.

Research highlights▶ Diffusion of Pt adatom across the strained {1 1 1}-faceted step is studied. ▶ For adatom on the flat (1 1 1) surface, the anisotropic diffusion behavior is found as the uniaxial strain is imposed. ▶ For the strained {1 1 1}-faceted step, the maximum energy barrier for adatom crossing step edge remains approximately constant as the strain varied from −1.0% to 1.0%. ▶ The energy barrier for adatom diffusion along the step edge increases with increasing tensile strain.