Molecular-dynamics simulations of microscopic defects in silicon

Stefan K. Estreicher, Peter A. Fedders

Research output: Contribution to journalArticlepeer-review


A variety of molecular-dynamics (MD) techniques are being used to predict properties of defects in semiconductors. Simulated quenching provides local and global minima of complicated potential surfaces, while constant temperature simulations lead to the prediction of vibrational frequencies, diffusivities, and defect interactions. Thermodynamic quantities such as the entropy are also being calculated. This paper contains a non-technical overview of the key ingredients and implementations of MD simulations. As an example, the diffusivity of H in Si is discussed.

Original languageEnglish
Pages (from-to)171-178
Number of pages8
JournalMaterials Science Forum
Issue numberPART 1
StatePublished - 1997


  • Hydrogen diffusion
  • Molecular-dynamics
  • Theory


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