Applied Computational Materials Modeling: Theory, Simulation and Experiment

The scope of the proposed book is to identify and emphasize 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 no real life application has, in the long run, hindered the more widespread use of computational materials procedures by the mainstream materials community.

Hence, the purpose of this book is to provide 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 will by 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.