Handbook of Materials Modeling

1. Electronic Scale

   1. Data Mining in Materials Development

      • Dane Morgan, Gerbrand Ceder

      Pages 395-421

   2. Finite Elements in Ab Initio Electronic-Structure Calulations

      • J. E. Pask, P. A. Sterne

      Pages 423-437

   3. Ab Initio Study of Mechanical Deformation

      • Shigenobu Ogata

      Pages 439-448

2. Atomistic Scale

   1. Front Matter

      Pages 449-449

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   2. Introduction: Atomistic Nature of Materials

      • Efthimios Kaxiras, Sidney Yip

      Pages 451-458

   3. Interatomic Potentials for Metals

      • Y. Mishin

      Pages 459-478

   4. Interatomic Potential Models for Ionic Materials

      • Julian D. Gale

      Pages 479-497

   5. Modeling Covalent Bond with Interatomic Potentials

      • João F. Justo

      Pages 499-507

   6. Interatomic Potentials: Molecules

      • Alexander D. MacKerell Jr

      Pages 509-525

   7. Interatomic Potentials: Ferroelectrics

      • Marcelo Sepliarsky, Marcelo G. Stachiotti, Simon R. Phillpot

      Pages 527-545

   8. Energy Minimization Techniques in Materials Modeling

      • C. R. A. Catlow

      Pages 547-564

   9. Basic Molecular Dynamics

      • Ju Li

      Pages 565-588

   10. Generating Equilibrium Ensembles Via Molecular Dynamics

       • Mark E. Tuckerman

       Pages 589-611

   11. Basic Monte Carlo Models: Equilibrium and Kinetics

       • George Gilmer, Sidney Yip

       Pages 613-628

   12. Accelerated Molecular Dynamics Methods

       • Blas P. Uberuaga, Francesco Montalenti, Timothy C. Germann, Arthur F. Voter

       Pages 629-648

   13. Concurrent Multiscale Simulation at Finite Temperature: Coarse-Grained Molecular Dynamics

       • Robert E. Rudd

       Pages 649-661

   14. The Theory and Implementation of the Quasicontinuum Method

       • E. B. Tadmor, R. E. Miller

       Pages 663-682

   15. Perspective: Free Energies and Phase Equilibria

       • David A. Kofke, Daan Frenkel

       Pages 683-705

   16. Free-Energy Calculation Using Nonequilibrium Simulations

       • Maurice de Koning, William P. Reinhardt

       Pages 707-728

   17. Ensembles and Computer Simulation Calculation of Response Functions

       • John R. Ray

       Pages 729-743

This Handbook contains a set of articles introducing the modeling and simulation of materials from the standpoint of basic methods and studies. The intent is to provide a compendium that is foundational to an emerging ?eld of computational research, a new discipline that may now be called Compu- tional Materials. This area has become suf?ciently diverse that any attempt to cover all the pertinent topics would be futile. Even with a limited scope, the present undertaking has required the dedicated efforts of 13 Subject Editors to set the scope of nine chapters, solicit authors, and collect the manuscripts. The contributors were asked to target students and non-specialists as the primary audience, to provide an accessible entry into the ?eld, and to offer references for further reading. With no precedents to follow, the editors and authors were only guided by a common goal –to produce a volume that would set a standard toward de?ning the broad community and stimulating its growth. The idea of a reference work on materials modeling surfaced in conver- tions with Peter Bin?eld, then the Reference Works Editor at Kluwer Academic Publishers, in the spring of 1999. The rationale at the time already seemed quite clear – the ?eld of computational materials research was t- ing off, powerful computer capabilities were becoming increasingly available, and many sectors of the scienti?c community were getting involved in the enterprise.

• KLTcatalog
• Potential
• computational materials
• materials modeling and simulation
• modelling and simulation
• multiscale materials modeling
• nanostructure
• quantum mechanics

[T]he handbook largely fulfills its aim to be the defining reference volume in the area, and certainly no serious library should be without it. However, many mainstream materials scientists, modeling specialists, and nonspecialists alike, may also find themselves benefitting from a sustained study of a personal copy, as the application of materials modeling continues to transform their subject areas.

      --James Elliott, University of Cambridge, in Materials Today

• Massachusetts Institute of Technology, USA

  Sidney Yip

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