Introduction to Computational Materials Science Fundamentals to Applications

Engineered designs are generally based on the use of a constrained, and fixed, set of materials. Because materials development is slow, the role of the materials engineer is generally one of materials selection, i.e., choosing a material from a restricted list to fit a specific need in a product design process. Traditionally, the optimal material was a balance between best meeting the product performance goals and minimizing the cost of the material. In recent years, an increased focus has been on the life cycle of the material, with an eye towards recycling and reuse.

The selection of the best material for an application begins with an understanding of the properties needed for the design as well as a way to display and access the properties of candidate materials. If the design is based on a single criterion for the material, such as density, for example, then the choice of a material is usually pretty simple. If multiple criteria must be met, then a way to compare multiple properties of a set of materials with each other is needed. A common way to do that is through an “Ashby plot”, a scatter plot that displays one or more properties of many materials or classes of materials [13, 14]. For example, suppose one needs a material that is both stiff and light. Stiffness is measured in Young's modulus, while knowing the density of a material will enable one to pick the lightest material for a specific volume.