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Surface effects in nanoscale structures investigated by a fully-nonlocal energy-based quasicontinuum method

Amelang, Jeffrey S. and Kochmann, Dennis M. (2015) Surface effects in nanoscale structures investigated by a fully-nonlocal energy-based quasicontinuum method. Mechanics of Materials, 90 . pp. 166-184. ISSN 0167-6636. https://resolver.caltech.edu/CaltechAUTHORS:20151016-150338537

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Abstract

Surface effects in nanoscale mechanical systems such as nanoporous solids or small-scale structures can have a significant impact on the effective material response which deviates from the material behavior of bulk solids. Understanding such phenomena requires modeling techniques that locally retain atomistic information while transitioning to the relevant macroscopic length scales. We recently introduced a fully-nonlocal energy based quasicontinuum (QC) method equipped with new summation rules. This technique accurately bridges across scales from atomistics to the continuum through a thermodynamically-consistent coarse-graining scheme. Beyond minimizing energy approximation errors and spurious force artifacts, the new method also qualifies to describe free surfaces, which is reported here. Surfaces present a major challenge to coarse-grained atomistics, which has oftentimes been circumvented by costly ad hoc extensions of the traditional QC method. We show that our new coarse-graining scheme successfully and automatically reduces spurious force artifacts near free surfaces. After discussing the computational model, we demonstrate its benefits in the presence of free surfaces by several nanomechanical examples including surface energy calculations, elastic size effects in nano-rods and in plates with nano-sized holes. Overall, we demonstrate the importance of surface effects as well as a new strategy to accurately capture those computationally via coarse-grained atomistics.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.mechmat.2015.04.004DOIArticle
http://www.sciencedirect.com/science/article/pii/S0167663615000861PublisherArticle
ORCID:
AuthorORCID
Kochmann, Dennis M.0000-0002-9112-6615
Additional Information:© 2015 Elsevier Ltd. Received 22 December 2014; Received in revised form 2 April 2015; Available online 16 April 2015. The authors gratefully acknowledge support from the National Science Foundation (NSF) through award CMMI-123436.
Group:GALCIT
Funders:
Funding AgencyGrant Number
NSFCMMI-123436
Subject Keywords:Surface; Size effects; Atomistics; Quasicontinuum; Multiscale modeling
Record Number:CaltechAUTHORS:20151016-150338537
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20151016-150338537
Official Citation:Jeffrey S. Amelang, Dennis M. Kochmann, Surface effects in nanoscale structures investigated by a fully-nonlocal energy-based quasicontinuum method, Mechanics of Materials, Volume 90, November 2015, Pages 166-184, ISSN 0167-6636, http://dx.doi.org/10.1016/j.mechmat.2015.04.004. (http://www.sciencedirect.com/science/article/pii/S0167663615000861)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:61223
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:16 Oct 2015 22:11
Last Modified:03 Oct 2019 09:05

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