Atomistic Modeling of Materials Failure

  • Markus J. Buehler

Table of contents

  1. Front Matter
    Pages I-LXVII
  2. Introduction

    1. Pages 3-28
  3. Basics of Atomistic, Continuum and Multiscale Methods

  4. Material Deformation and Failure

  5. Back Matter
    Pages 463-488

About this book


Atomistic Modeling of Materials Failure is an introduction to molecular and atomistic modeling techniques applied to solid deformation and fracture. Focusing on a variety of brittle, ductile and geometrically confined materials, this detailed overview includes computational methods at the atomic scale, and describes how these techniques can be used to model the dynamics of cracks, dislocations and other deformation mechanisms.

A full description of molecular dynamics (MD) as a numerical modeling tool covers the use of classical interatomic potentials and implementation of large-scale massively parallelized computing facilities in addition to the general philosophies of model building, simulation, interpretation and analysis of results. Readers will find an analytical discussion of the numerical techniques along with a review of required mathematical and physics fundamentals. Example applications for specific materials (such as silicon, copper) are provided as case studies for each of the techniques, areas and problems discussed.

Providing an extensive review of multi-scale modeling techniques that successfully link atomistic and continuum mechanical methods, Atomistic Modeling of Materials Failure is a valuable reference for engineers, materials scientists, and researchers in academia and industry.


atomistic elasticity atomistic modeling brittle materials continuum mechanics deformation ductile materials elasticity of polymers fracture phenomena interatomic potential materials deformation multi-scale modeling polymers stress tensor ther

Editors and affiliations

  • Markus J. Buehler
    • 1
  1. 1.Laboratory for Atomistic and Molecular Mechanics Department of Civil and Environmental EngineeringMassachusetts Institute of TechnologyCambridgeUSA

Bibliographic information

  • DOI
  • Copyright Information Springer-Verlag US 2008
  • Publisher Name Springer, Boston, MA
  • eBook Packages Engineering
  • Print ISBN 978-0-387-76425-2
  • Online ISBN 978-0-387-76426-9
  • Buy this book on publisher's site