Coarse–grained model based on rigid grains interaction for single layer molybdenum disulfide

A. Yu Panchenko, E. A. Podolskaya, I. E. Berinskii

Research output: Contribution to journalArticlepeer-review


Single–layer molybdenum disulfide (SLMoS2) is a promising two–dimensional material with a wide range of possible applications in NEMS. Traditional molecular dynamics (MD) simulations of SLMoS2 are very time–consuming and cannot be applied to the real microscopic–level systems. We develop a coarse–grained model combining the atoms of crystal lattice into rigid ‘grains’. The interaction between the grains is based on Stillinger–Weber potential with parameters recalculated to fulfill the elastic properties of the original lattice. The model is applied to calculate the phonon spectrum and for the nanoindentation problem. It is shown that in the case of small strains the model is as accurate as regular MD simulations, but uses much less interatomic interactions; hence, it is much more time–efficient.

Original languageEnglish
Article number103515
JournalMechanics Research Communications
StatePublished - Apr 2020


  • Coarse–grained simulations
  • Molybdenum disulfide
  • Nanoindentation
  • Particle dynamics method
  • Phonon spectrum

All Science Journal Classification (ASJC) codes

  • Civil and Structural Engineering
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'Coarse–grained model based on rigid grains interaction for single layer molybdenum disulfide'. Together they form a unique fingerprint.

Cite this