Multi-scale modeling of nanocrystalline materials

Namas Chandra, Sirish Namilae

Research output: Contribution to journalConference articlepeer-review

1 Scopus citations


Spatial and temporal limitations of atomic scale simulations necessitate the development of multi scale methodologies linking atomic and continuum scales. In this paper, we present formulations to evaluate continuum quantities of stress, strain and local elastic moduli of grain boundaries in a molecular dynamics setting. Energetics and deformation of symmetric tilt grain boundaries of Aluminum are studied using the stress - strain measures. The atomistic simulation studies of grain boundary sliding show a clear dependence of magnitude of sliding on grain boundary energy. Asymptotic expansion homogenization (AEH) is a mathematically rigorous approach for homogenization of periodic structures, which has been used extensively in composites and porous media. We propose a methodology and demonstrate the applicability of AEH to link atomic scale effects in much larger scale systems.

Original languageEnglish (US)
Pages (from-to)19-26
Number of pages8
JournalMaterials Science Forum
StatePublished - 2004
Externally publishedYes
EventSuperplasticity in Advanced Materials: 8th International Conference on Superplasticity in Advanced Materials, ICSAM 2003 - Oxford, United Kingdom
Duration: Jul 28 2003Jul 30 2003

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


  • Atomic-Level Strain
  • Atomic-Level Stress
  • Atomistic Simulations
  • Grain Boundaries
  • Nanocrystals


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