This chapter familiarizes readers with the basic theory of molecular dynamics and its application in the study of materials. It explains how material properties and behaviors are determined through the iterative calculation of motion equations for a collection of atoms under a given set of conditions. It also provides a walk-through on the use of LAMMPS, an open-source molecular dynamics simulator, discussing the selections and inputs of relevance to practical materials problems.

The appendix contains detailed simulation examples through which readers learn how to format and analyze problems using the LAMMPS molecular dynamics simulator. By means of simulation, readers will determine the thermal expansion coefficient of copper, generate stress-strain plots for aluminum at different temperatures, calculate the surface energy of copper for different crystal orientations, investigate diffusion effects in BCC iron, estimate the sliding friction between graphene layers, compare the stacking fault energy of silver and aluminum, and analyze the properties and behaviors of liquids and gases. All examples employ a systematic problem-solving approach and include necessary input code.