Applied Computational Materials Modeling

Theory, Simulation and Experiment

  • Guillermo Bozzolo
  • Ronadl D. Noebe
  • Phillip B. Abel
  • D.R. Vij

Table of contents

  1. Front Matter
    Pages i-xvi
  2. Axel van de Walle, Gautam Ghosh, Mark Asta
    Pages 1-34
  3. J. L. Rodríguez-López, J. M. Montejano-Carrizales, M. José-Yacamán
    Pages 55-84
  4. C. Creemers, S. Helfensteyn, J. Luyten, M. Schurmans
    Pages 109-169
  5. Guillermo Bozzolo, Jorge Garcés, Hugo Mosca, Pablo Gargano, Ronald D. Noebe, Phillip Abel
    Pages 215-254
  6. Masahiko Morinaga, Yoshinori Murata, Hiroshi Yukawa
    Pages 255-306
  7. Vesselin Yamakov, Dawn R. Phillips, Erik Saether, Edward H. Glaessgen
    Pages 343-367
  8. Diana Farkas, Jeffrey M. Rickman
    Pages 369-390
  9. Daniel Farías, Guillermo Bozzolo, Jorge Garcés, Rodolfo Miranda
    Pages 391-414
  10. Jorge Garcés, Guillermo Bozzolo, Jeffrey Rest, Gerard Hofman
    Pages 451-483
  11. Back Matter
    Pages 485-491

About this book


 Applied Computational Modeling identifies and emphasizes the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. Compared to other areas in science where computational modeling has made substantial contributions to the development and growth of a particular field, computational materials modeling has been rather limited in its ability to insert itself as a major tool in materials design. The impression that computational modeling is simply an intellectual pursuit with limited real life application has delayed its widespread use by the mainstream materials community, but as in any emerging field, the time has come where it is now difficult to imagine any vigorous materials development program without a strong foundation in modeling.

Hence, this book provides the average person working in the materials field with a more balanced perspective of the role that computational modeling can play in every day research and development efforts. This is done by presenting a series of examples of the successful application of various computational modeling procedures (everything from first principles to quantum approximate to CALPHAD methods) to real life surface and bulk alloy problems.

This book should have a large appeal in the materials community, both for experimentalists who would greatly benefit from adding computational methods to their everyday research regimes, as well as for those scientists/engineers familiar with a particular computational method who would like to add complementary techniques to their arsenal of research and development tools.


Dynamics Potential alloy calculus computational materials science crystal evolution linear optimization modeling simulation surface science thermodynamics

Editors and affiliations

  • Guillermo Bozzolo
    • 1
  • Ronadl D. Noebe
    • 2
  • Phillip B. Abel
    • 2
  • D.R. Vij
  1. 1.Ohio Aerospace InstituteClevelandUSA
  2. 2.NASA Glenn Research CenterClevelandUSA

Bibliographic information

Industry Sectors
Materials & Steel
Chemical Manufacturing
Oil, Gas & Geosciences