Molecular Dynamics for Materials Modeling

Book Focus

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 LAMMPS

Includes training on how to write LAMMPS input file scripts

Discusses basics of molecular dynamics and fundamentals of nanoscale deformation behavior

Explores molecular statics and Monte Carlo simulation technique

Reviews key syntax implemented during simulation runs in LAMMPS, along with their functions

This book is focused on researchers and graduate students in materials science, metallurgy, and mechanical engineering.