Molecular Dynamics for Materials Modeling

The book focuses on the correlation of mechanical behavior with structural evaluation and the underlying mechanisms through molecular dynamics (MD) techniques using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It provides representative examples of deformation behavior studies carried out using MD simulations through the LAMMPS platform, which provide contributory research findings toward the field of material technology. It also gives a general idea about the architecture of the coding used in LAMMPS and basic information about the syntax.

Features:

Provides a fundamental understanding of molecular dynamics simulation through LAMMPSIncludes training on how to write LAMMPS input file scriptsDiscusses basics of molecular dynamics and fundamentals of nanoscale deformation behaviorExplores molecular statics and Monte Carlo simulation techniqueReviews key syntax implemented during simulation runs in LAMMPS, along with their functionsThis book is focused on researchers and graduate students in materials science, metallurgy, and mechanical engineering.