Reliability of atomistic-continuum modeling simulations for problems in molecular statics

S. Prudhomme*, P. Bauman, J. T. Oden

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The goal-oriented error estimation and adaptivity methodology is extended to problems of molecular statics within the framework of the quasicontinuum approximation for the simulation of a nanoindentation problem. Computable error estimates are developed with respect to a physical quantity of interest, namely the force under the indenter. An adaptive scheme based upon these error estimates is also proposed to control the errors in the nanoindentation simulation within some user-supplied error tolerance. The results are compared with a highly resolved solution of the problem that is considered exact for the purposes of this work. It is shown that the proposed goal-oriented adaptive strategy successfully controls the error in the QCM approximation and allows one to obtain an accurate computation of the quantity of interest.

Original languageEnglish (US)
Title of host publication2005 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2005 Technical Proceedings
EditorsM. Laudon, B. Romanowicz
Pages656-659
Number of pages4
StatePublished - 2005
Externally publishedYes
Event2005 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2005 - Anaheim, CA, United States
Duration: May 8 2005May 12 2005

Other

Other2005 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2005
CountryUnited States
CityAnaheim, CA
Period05/8/0505/12/05

Keywords

  • Adaptive modeling
  • Goal-oriented error estimation
  • Multi-scale modeling
  • Nanoindentation
  • Quasicontinuum method

ASJC Scopus subject areas

  • Engineering(all)

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