High-performance molecular dynamics simulations to investigate nanoindentation of advanced engineering materials

This book chapter is aimed at introducing the recent advances in the field of high-performance molecular dynamics simulation to study contact loading processes such as nanoindentation of newly emerging advanced engineering materials. With the cutting-edge developments that have happened over the past few decades in the field of hardware and software developments, it is now easily becoming possible to model multimillion atomic systems to better understand the intricacies of material deformation that occurs at shallow length scales of few nanometers during material testing in processes such as nanoindentation. A complete guide is provided through this chapter that sheds light on pre and postprocessing aspects of setting up an MD simulation model with particular attention to the material model often called as force field that is critical to obtain the accurate results. It is shown how a wide spread assumption of assuming a rigid indenter through a repulsive only potential can have an implication on the hardness and elastic modulus values. Overall, it is expected that the chapter would serve as a good guide to the early-stage starters especially to field engineers and scientists looking to advance their career in the field of materials testing using atomic simulations.