Molecular Dynamics for Materials Modeling

A Practical Approach Using LAMMPS Platform

Snehanshu Pal, K. Vijay Reddy

• Publisher: CRC Press
• Year: 2024
• Print ISBN: 9781032347196
• eBook ISBN: 9781003859413
• Topic: Technology & Engineering
• Subtopic: Materials Science
• Index: Technology & Engineering

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.

Table of contents

• Cover
• Half Title
• Title
• Copyright
• Contents
• About the Authors
• Preface
• Acknowledgments
• Chapter 1 Atomistic Simulation: A Theoretical Understanding
• Chapter 2 Physical Property Evaluation by MD Simulation
• Chapter 3 Nanoscale Simulation of Deformation Behavior
• Chapter 4 Molecular Dynamics Simulation of Metallic Glass
• Chapter 5 Grain Boundary Engineering Using MD Simulation
• Chapter 6 MD Simulation of Composite Material
• Chapter 7 Material Processing Using MD Simulation: Nanoscale Rolling Process
• References
• Index