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On the origin of inhomogeneous stress and strain distributions in single-crystalline metallic nanoparticles

Abstract The internal stress state in a facetted nanoparticle of fcc copper is investigated by means of finite element calculations based on a linear elastic continuum description. By comparing with atomistic simulations using the embedded-atom method we can show that the elastic anisotropy, particle geometry and surface stresses determine the internal stress state. The calculated internal stresses are much lower than predictions by the Laplace–Young equation. Even under positive surface stresses a negative hydrostatic pressure may develop within the particle, which can be attributed to the strong elastic anisotropy of copper.