Computational methodologies to link atomistic and continuum scale in the design of Nano scale systems

Namas Chandra, S. Namilae

Research output: Contribution to conferencePaperpeer-review

Abstract

Molecular dynamics and statics (MD/MS) simulations are being increasingly used to model the behavior of systems where atomistic details play a critical role. In the last few years atomic scale computations have gone beyond modeling the effects of a few atoms to that of millions of atoms. Even these simulations, which demand extensive computational resources, may not be able to adequately represent the behavior of a typical system. This necessitates a multi-scale approach to such problems. In this paper, we present the atomistic simulation studies of grain boundary sliding of symmetric tilt grain boundaries in aluminum. The simulations are in agreement with experimental results and show a clear dependence of magnitude of sliding on grain boundary energy. Asymptotic expansion homogenization (AEH) is a mathematically rigorous approach to homogenization of periodic structures, which has been used extensively in composites and porous media. We propose a methodology to adapt AEH technique to link atomic scale effects in much larger scale systems.

Original languageEnglish (US)
StatePublished - Jan 1 2002
Externally publishedYes
Event9th AIAA/ISSMO Symposium on Multidisciplinary Analysis and Optimization 2002 - Atlanta, GA, United States
Duration: Sep 4 2002Sep 6 2002

Other

Other9th AIAA/ISSMO Symposium on Multidisciplinary Analysis and Optimization 2002
CountryUnited States
CityAtlanta, GA
Period9/4/029/6/02

All Science Journal Classification (ASJC) codes

  • Aerospace Engineering
  • Mechanical Engineering

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