Civil Engineering Association

Handbook of Materials Modeling part A

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community.

Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Subject Editors

Martin Bazant, Massachusetts Institute of Technology

Bruce Boghosian, Tufts University

Richard Catlow, Royal Institution, UK

Long-Qing Chen, Pennsylvania State University

William Curtin, Brown University

Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory

Nicolas Hadjiconstantinou, Massachusetts Institute of Technology

Mark F. Horstemeyer, Mississippi State University

Efthimios Kaxiras, Harvard University

L. Mahadevan, Harvard University

Dimitrios Maroudas, University of Massachusetts

Nicola Marzari, Massachusetts Institute of Technology

Horia Metiu, University of California Santa Barbara

Gregory C. Rutledge, Massachusetts Institute of Technology

David J. Srolovitz, Princeton University

Bernhardt L. Trout, Massachusetts Institute of Technology

Dieter Wolf, Argonne National Laboratory

Sidney Yip, Massachusetts Institute of Technology

(Part A Methods)

Preface

List of Subject Editors

List of Contributors

Introduction

Chap 1. Electronic Scale

Chap 2. Atomistic Scale

Chap 3. Mesoscale/Continuum Methods

Chap 4. Mathematical Methods

Handbook of Materials Modeling part B

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community.

Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Subject Editors

Martin Bazant, Massachusetts Institute of Technology

Bruce Boghosian, Tufts University

Richard Catlow, Royal Institution, UK

Long-Qing Chen, Pennsylvania State University

William Curtin, Brown University

Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory

Nicolas Hadjiconstantinou, Massachusetts Institute of Technology

Mark F. Horstemeyer, Mississippi State University

Efthimios Kaxiras, Harvard University

L. Mahadevan, Harvard University

Dimitrios Maroudas, University of Massachusetts

Nicola Marzari, Massachusetts Institute of Technology

Horia Metiu, University of California Santa Barbara

Gregory C. Rutledge, Massachusetts Institute of Technology

David J. Srolovitz, Princeton University

Bernhardt L. Trout, Massachusetts Institute of Technology

Dieter Wolf, Argonne National Laboratory

Sidney Yip, Massachusetts Institute of Technology

(Part B Models)

Preface

List of Subject Editors

List of Contributors

Chap 5. Rate Processes

Chap 6. Crystal Defects

Chap 7. Microstructure

Chap 8. Fluids

Chap 9. Polymers and Soft Matter

Plenary Perspectives