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

Cover
Half Title
Title
Copyright
Contents
About the Authors
Preface
Acknowledgments
Chapter 1 Atomistic Simulation: A Theoretical Understanding
	1.1 Introduction
		1.1.1 Molecular Statics
		1.1.2 Monte Carlo Simulation
		1.1.3 Molecular Dynamics Simulation
	1.2 General Steps of MD Simulation
		1.2.1 Initialization of Input Parameters
		1.2.2 Integration of Newton’s Equation of Motion
	1.3 Interatomic Potentials
		1.3.1 Pair Potential
		1.3.2 Tersoff Potential
		1.3.3 Ionic Solid Potentials
		1.3.4 Embedded Atom Method Potential
	1.4 Ensembles
		1.4.1 Microcanonical Ensembles
		1.4.2 Canonical Ensemble
		1.4.3 Isothermal–Isobaric Ensemble
	1.5 Boundary Conditions
		1.5.1 Periodic Boundary Conditions
		1.5.2 Non-Periodic Boundary Conditions
	1.6 Architecture of LAMMPS Input Script
		1.6.1 Initialization
		1.6.2 Defining the System
		1.6.3 Simulation Settings
		1.6.4 Program Execution
	1.7 Post-Processing Analysis
		1.7.1 Identification of Atomic Configuration
		1.7.2 Dislocation and Atomic Strain Analysis
		1.7.3 Orientation Analysis
		1.7.4 Virtual Diffraction Analysis
		1.7.5 Voronoi Analysis
Chapter 2 Physical Property 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
		3.2.1 Nanoscale Deformation Mechanism: Tensile and Compression
		3.2.2 Uniaxial Loading Using LAMMPS
		3.2.3 Biaxial and Triaxial Loading Using LAMMPS
	3.3 Deformation Simulation of Static Loading
		3.3.1 Nanoscale Creep Deformation Process
		3.3.2 Molecular Dynamics of Normal Creep Deformation
		3.3.3 Molecular Dynamics Simulation of Bending Creep Process
	3.4 Deformation Simulation of Impact and Cyclic Loading
		3.4.1 Shock Deformation in Nanoscale Metallic Systems
		3.4.2 Cyclic Loading Condition in Metals
		3.4.3 Modeling Impact and Cyclic Loading Condition Using LAMMPS
	3.5 Example LAMMPS Input Codes
Chapter 4 Molecular Dynamics 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
		5.2.1 Coincidence Site Lattice Theory
		5.2.2 Grain Boundary Complexions
		5.2.3 Low-Angle and High-Angle GBs
		5.2.4 Amorphous Intergranular Films
	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 Matrix Composites
	6.3 Design of Composite Materials Using LAMMPS
	6.4 Evaluation of Deformation Behavior and Mechanical Properties
		6.4.1 Mechanical Behavior of CNT-NC Al NCs
		6.4.2 Dislocation Analysis of NC Al and CNT-NC Al NCs
		6.4.3 Structural Analysis of NC Al and CNT-NC Al NCs
		6.4.4 Fracture Behavior of Carbon Nanotubes
		6.4.5 Vacancy Analysis of NC Al and CNT-NC Al NCs
	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
		7.2.1 Nano-Rolling Process of FCC Metals
		7.2.2 Nano-Rolling Process of BCC Metals
		7.2.3 Nano-Rolling Process of HCP Metals
		7.2.4 Nano-Rolling Process of Metallic Glasses
	7.3 Design of Rolling Process Using LAMMPS
		7.3.1 Preparation of Polycrystalline Specimen
		7.3.2 Model Setup of Roller-Specimen Assembly
	7.4 Example LAMMPS Input Code
References
Index