With the development of inexpensive, yet very fast, computers and the availability of software for many applications, computational modeling and simulation of materials has moved from being entirely in the hands of specialists to being accessible to those who use modeling not as their principal activity, but as an adjunct to their primary interests. With that change in accessibility of materials modeling and simulation come exciting new opportunities for using computational modeling to greatly advance the development and refinement of materials and materials processing.
The goal of this text is not to make experts – there are entire books on subjects that are treated in a few pages here. The text is, by design, introductory and we leave out many, if not most, details about implementation. We will present the key features and possibilities of computational materials science and engineering and discuss how to use them to advance the discovery, development, and application of materials.
MODELING AND SIMULATION
Before we start discussing materials modeling and simulation, it is appropriate to consider those words a bit more carefully. What do we mean by a “model” or a “simulation”? How are they different? Not to be overly pedantic, but it may help our discussion if we are a bit more precise in our definitions of these terms.
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