Sharif Digital Repository

This work focuses on developing a theoretical approach for the calculations of the surface elastic constants for (100) planes of fcc crystals. Using this method, the surface elastic constants, as well as the surface residual stress of the (100) planes of Al, Ag, Ni, Pt, and Cu fcc crystals, are evaluated using quantum calculations and VASP code. Surface effects are important in nanostructures and the considered metals are the most applicable ones in nanostructures especially in optic and electronic fields. For verification of the obtained values for surface elastic constants and residual stress, other surface parameters including the equilibrium lattice parameter, the energy per atom of the...