Modeling the full monty: Baring the nature of surfaces across time and space

Frank Starrost, Emily A. Carter

Research output: Contribution to journalArticle

22 Scopus citations

Abstract

Computational materials research has made great strides in recent years in the description of the science of surfaces and interfaces. So far, however, the approaches generally have been limited to fixed resolutions of time and space. In effect, each group of scientists has chosen its specific scale for the "road maps" used by them to investigate surfaces and interfaces, some focusing only on highly resolved "city maps", others considering the big picture of the "countrywide" view. So, just as in the planning for improvements of, e.g., a nation's infrastructure, future progress in the field requires limitations of the models to single length and time scales to be overcome. Recently, the first steps have been taken to set up multi-scale modeling techniques, often involving collaborations of chemists, physicists, and engineers. Here, it is our aim to present a representative survey of these techniques. In particular, we discuss informed continuum approaches, the quasicontinuum method, the kinetic Monte Carlo technique and accelerated molecular dynamics simulation. We show where they have been used to date and outline where their future application holds promise.

Original languageEnglish (US)
Pages (from-to)323-346
Number of pages24
JournalSurface Science
Volume500
Issue number1-3
DOIs
StatePublished - Mar 10 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Keywords

  • Ab initio quantum chemical methods and calculations
  • Catalysis
  • Density functional calculations
  • Etching
  • Growth
  • Molecular dynamics
  • Monte Carlo simulations
  • Solid-gas interfaces

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