Surface energy of arbitrary crystal plane of bcc and fcc metals

Anisotropy analysis of the surface stress in Ag stepped surfaces with the modified embedded atom method

“…23 using ab initio calculations and Methfessel et al 24 and Vitos et al 25 with DFT, confirming the accuracy of all our calculations. The results of Wang et al 26 by the broken-bond model are smaller than that by the present method as well as by ab initio and DFT. It can also be seen that, for each surface (hk0), the stress zz normal to the surface plane is much lower than the stresses xx and yy in the surface plane mainly owing to the normal stress not including the surface energy as defined above.…”

Nanostructure and mechanical behavior of metastable Cu–Cr thin films grown by molecular beam epitaxy

“…The bcc Cr phase exhibits {1 1 0} fiber texture, while a {1 1 1} fiber texture emerges as the preferred orientation for the fcc Cu phase. The formation of these preferred orientations are commonly observed for sputtered bcc and fcc metals, respectively [38,39].…”

First-principles investigation of the orientation influenced He dissolution and diffusion behaviors on W surfaces

“…33 For the W(111) surface, He atoms dissolving would cause more signicant modication of the surface morphology and defect formation because the atoms on the surface are easier to reconstruct due to the larger interlayer relaxation and surface energy. [34][35][36][37] However, it is difficult for the atoms of the W(110) surface to displace and form surface defects with a smaller interlayer distance relaxation. [34][35][36][37] Vacancy formation energy, He formation energy, and He-He binding energy are related to He dissolution behavior, for which small formation energies and large binding energies result in He accumulating and bubbles forming on the surface.…”

“…[34][35][36][37] However, it is difficult for the atoms of the W(110) surface to displace and form surface defects with a smaller interlayer distance relaxation. [34][35][36][37] Vacancy formation energy, He formation energy, and He-He binding energy are related to He dissolution behavior, for which small formation energies and large binding energies result in He accumulating and bubbles forming on the surface. On the other hand, He diffusion behavior is determined by its diffusion barrier, and high barriers can hinder He moving away from the surface, thus leading to He accumulation.…”