Molecular Dynamics for Materials Modeling : A Practical Approach Using LAMMPS Platform

Pal, Snehanshu/ Reddy, K. Vijay

CRC Press（2024/03発売）

• 製本 Hardcover:ハードカバー版／ページ数 154 p.
• 言語 ENG
• 商品コード 9781032347196
• DDC分類 620.112

Full Description

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.

Contents

Chapter 1. Atomistic simulation: A theoretical understanding. 1.1 Introduction. 1.2 General steps of MD simulation. 1.3 Interatomic potentials. 1.4 Concept of ensembles. 1.5 Boundary conditions. 1.6 Architecture of LAMMPS input file. 1.7 Post-processing analysis using LAMMPS. Chapter 2. Physical properties evaluation by MD simulation. 2.1 Preparation of nanoscale samples. 2.2 Physical properties in nanoscale metals. 2.3 Evaluation of mechanical properties. 2.4 Evaluation of thermal properties. Chapter 3. Nanoscale simulation of deformation behavior. 3.1 Scale-dependent deformation behavior. 3.2 Deformation simulation of dynamic loading. 3.3 Deformation simulation of static loading. 3.4 Deformation simulation of impact and cyclic loading. 3.5 Example LAMMPS input codes. Chapter 4. MD simulation of metallic glass. 4.1 Introduction to Metallic glasses. 4.2 Importance of MD in MG studies. 4.3 Designing metallic glasses using MD simulation in LAMMPS. 4.4 Voronoi tessellation method. 4.5 Evaluation of physical properties of MG. 4.6 Example LAMMPS input codes. Chapter 5. Grain boundary engineering using MD simulation. 5.1 Interfaces in metals and their importance. 5.2 Types of grain boundaries and interfaces. 5.3 Grain boundary engineering. 5.4 Designing and analyzing metallic GBs using LAMMPS. 5.5 Example LAMMPS input codes. Chapter 6. MD simulation of composite material. 6.1 Importance of nanoscale composite structure. 6.2 MD simulation of deformation behavior in metal matric composites. 6.3 Designing of composite materials using LAMMPS. 6.4 Evaluation of deformation behavior and mechanical properties. 6.5 Example LAMMPS input code. Chapter 7. Material processing using MD simulation: Nanoscale rolling process. 7.1 Material processing of nanostructured materials. 7.2 Nanoscale rolling process. 7.3 Design of rolling process using LAMMPS. 7.4 Example LAMMPS input code. References.