Introduction to Computational Materials Science Fundamentals to Applications

This text is focused on the modeling of materials structure and properties. The language and choice of problems and methods reflects the interests of the materials science and engineering (MSE) community. We realize, however, that there is increased interest in these problems from people in fields outside MSE. The purpose of this chapter is to give a rapid overview of materials science strictly from the point of view of what is covered elsewhere in the text. It is certainly not a comprehensive introduction to materials.

INTRODUCTION

Materials in use are solids and most, but certainly not all, are crystals, by which we mean systems of atoms that have a regular, periodic structure. Few materials in actual use, however, are perfect crystals. Most have defects, imperfections in their lattices that have a profound effect on the overall properties of those materials. These defects may be point defects, such as vacancies, line defects (typically dislocations), or planar defects, such as surfaces or interfaces between two crystals. The distribution of those defects is referred to as a materials microstructure. Understanding the evolution of the microstructure as well as its role in determining overall properties is a major thrust of materials modeling and simulation.

In this chapter, we introduce basic crystallography of simple crystals, as well as how to represent that crystallography in calculations. We then discuss the defects of those materials and the ramification of those defects on materials properties. We also emphasize the role of dynamic processes, such as diffusion, on materials.