Standard Article

Multiscale Computational Characterization

Computation and Theoretical Methods

  1. Marius Stan

Published Online: 12 OCT 2012

DOI: 10.1002/0471266965.com115

Characterization of Materials

Characterization of Materials

How to Cite

Stan, M. 2012. Multiscale Computational Characterization. Characterization of Materials. 1–10.

Author Information

  1. University of Chicago, Computation Institute, Chicago, IL, USA

Publication History

  1. Published Online: 12 OCT 2012

Abstract

To understand, predict, and control matter and energy at the electronic, atomic, molecular, microstructural, and continuum levels, scientists need to investigate materials at a combination of length and time scales that are characteristic to relevant physical and chemical phenomena. As a consequence, experimental, theoretical, and computational methods must cover a wide range of space and time scales, starting with the nucleus and the electronic structure of individual or clustered atoms (Å), to nano/microstructural features, all the way to continuum properties of the sample (cm). Along the time scale, the investigation domain ranges from excitations (ps) to nucleation of new phases (ns), all the way to diffusion (minutes, hours) and aging characteristic times (months, years).

The article briefly reviews the major theoretical and computational methods used in multiscale characterization of materials, including atomistic (DFT, MD, AIMD, kMC), mesoscale (PF, DD, DDD), and continuum (FEM, FDM, FVM, CALPHAD) methods. Method coupling schemes are also discussed, from sequential to loose and tight concurrent coupling and ending with hybrid coupling methods. The multiscale characterization methodology is illustrated with results of simulations phenomena in Li-ion and UO2 materials. The chapter ends with a discussion of challenges and opportunities in the multiscale characterization of materials.

Keywords:

  • computational characterization and microscopy;
  • multiscale models and simulations;
  • scale coupling;
  • verification and validation