Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young's modulus of Ag

Journal article


Publication Details

Author(s): Klöffel T, Bitzek E, Meyer B
Journal: Data in Brief
Publication year: 2015
Volume: 3
Pages range: 209-215
ISSN: 2352-3409


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., 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.


FAU Authors / FAU Editors

Bitzek, Erik Prof. Dr.-Ing.
Professur für Werkstoffwissenschaften (Simulation und Werkstoffeigenschaften)
Klöffel, Tobias
Interdisziplinäres Zentrum für Molekulare Materialien
Meyer, Bernd Prof. Dr.
Professur für Computational Chemistry


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


Research Fields

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Klöffel, T., Bitzek, E., & Meyer, B. (2015). Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young's modulus of Ag. Data in Brief, 3, 209-215. https://dx.doi.org/10.1016/j.dib.2015.03.005

MLA:
Klöffel, Tobias, Erik Bitzek, and Bernd Meyer. "Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young's modulus of Ag." Data in Brief 3 (2015): 209-215.

BibTeX: 

Last updated on 2019-22-07 at 07:34