title: Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young׳s modulus of Ag.
abstract: Experimental and theoretical studies on nanowires have reported a size-dependence of the Young׳s modulus in the axial direction, which has been attributed to the increasing influence of surface stresses with decreasing wire diameter. Internal interfaces and their associated interface stresses could lead to similar changes in the elastic properties. In Kobler et al. [1], however, we reported results from atomistic calculations which showed for Ag that twin boundaries have a negligible effect on the Young׳s modulus. Here, we present data of density-functional theory calculations of elastic constants and Young׳s modulus for defect-free bulk Ag as well as for bulk Ag containing dense arrays of twin boundaries. It is shown that rigorous convergence tests are required in order to be able to deduce changes in the elastic properties due to bulk defects in a reliable way.
authors.affiliation: Interdisciplinary Center for Molecular Materials (ICMM) and Computer-Chemistry-Center (CCC), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Nägelsbachstraße 25, 91052 Erlangen, Germany ; Materials Science & Engineering, Institute I, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Martensstraße 5, 91058 Erlangen, Germany.
authors.forename: Tobias
authors.initials: T
authors.lastname: Klöffel
authors.affiliation: Materials Science & Engineering, Institute I, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Martensstraße 5, 91058 Erlangen, Germany.
authors.forename: Erik
authors.initials: E
authors.lastname: Bitzek
authors.affiliation: Interdisciplinary Center for Molecular Materials (ICMM) and Computer-Chemistry-Center (CCC), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Nägelsbachstraße 25, 91052 Erlangen, Germany.
authors.forename: Bernd
authors.initials: B
authors.lastname: Meyer
keywords: Density-functional theory; Elastic constants; Twin boundaries; Young׳s modulus