Computational nanomechanics of materials

Wing Kam Liu*, Sukky Jun, Dong Qian

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

13 Scopus citations


We present a review of computational methods and their applications for nanoscale mechanics of materials. Brief introductory overviews of first-principles calculations and molecular dynamics simulations are first provided, followed by various applications such as fracture mechanics and plasticity at the nanoscale. Next, recent advancement of multiscale materials modeling is reviewed, spanning from electronic scale to continuum scale. Among many multiscale methods, two newly proposed methods, the multiscale continuum theory and the virtual atom cluster model, are introduced with more details.

Original languageEnglish (US)
Pages (from-to)970-996
Number of pages27
JournalJournal of Computational and Theoretical Nanoscience
Issue number5
StatePublished - May 2008


  • First-principles calculations
  • Materials mechanics
  • Molecular dynamics
  • Multiscale modeling
  • Nanomechanics

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering


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