Molecular Dynamics Simulations for Structural Characterization and Property Prediction of Materials

Abstract

The molecular dynamics method is used for computing the equilibrium and transport properties of a many-body system, in which the constituent particle obeys the laws of classical mechanics. The present chapter gives the details of molecular dynamics simulation, which is a prominent technique in Computational Material Science. The chapter gives a basic idea to the user for developing input script, running the simulation, post-processing techniques, and visualizations in molecular dynamics. The chapter highlights the use of classical molecular dynamics simulator Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) along with and few other tools like Atomsk, Visual Molecular Dynamics (VMD), and Open Visualization Tool (OVITO) for simulating the structure of materials. A molecular dynamics simulation study of metallic nanowires has been presented for the determination of their mechanical and thermal parameters using these tools.