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Theory and Methods for Materials Modeling: An Introduction

  • Wanda AndreoniEmail author
  • Sidney YipEmail author
Reference work entry
  • 35 Downloads

Abstract

The current problems facing mankind concerning energy, health, waste, and pollution have recently begun to have a strong influence on the development of materials science and start to define its main goals. In particular, the urgent need for novel materials and for more efficient processes for their synthesis is currently driving formidable research efforts, in which modeling and computer experiments play a special role. In many scenarios, multiscale materials modeling is called for because of its ability to interrelate the descriptions of a system at various length scales – ranging from the atomic (or molecular) scale (including the description of the electronic structure) to the microscopic scale and to the mesoscopic and the macroscopic scales. This coupling is expected to enable improved predictions of microstructure evolution and thereby to lead to the development of improved materials and to improved design. However, currently, ensuring the reliability of the treatment of the system at each resolution level is still a major task for computational materials science. The Handbook of Materials Modeling (HMM) had recorded the state of the art up to 2005. The present Handbook of Materials Modeling – Methods: Theory and Modeling (MTM) presents a variety of more recent algorithms for the simulation at multiple scales and also some recent successful examples of multiscale approaches. Their explanation and critical assessment is the focus of the ten sections for which we provide here a brief survey. Moreover, we emphasize three lines of research: modeling at the mesoscale, whose critical importance has recently been recognized; multiscale simulations of complex physical and chemical processes for the diagnosis of materials behavior and as part of the synthesis protocol; and the emergence of data-driven artificial intelligence strategies.

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Copyright information

© Springer Nature Switzerland AG 2020

Authors and Affiliations

  1. 1.Institute of PhysicsSwiss Federal Institute of Technology – LausanneLausanneSwitzerland
  2. 2.Department of Nuclear Science and Engineering, Department of Materials Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA

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