Molecular Dynamics Simulation of Nanostructured Materials : An Understanding of Mechanical Behavior book cover
1st Edition

Molecular Dynamics Simulation of Nanostructured Materials
An Understanding of Mechanical Behavior

ISBN 9780367029821
Published May 12, 2020 by CRC Press
334 Pages 254 B/W Illustrations

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Book Description

Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.

Table of Contents

Chapter 1: Structural Description of Materials

1.1 Atomic arrangements in materials

1.2 Defects in solids

1.3 Fiber Reinforced Composite Materials



Chapter 2: Mechanical Behavior of Materials

2.1 Elastic Deformation

2.2 Plastic deformation

2.3 Theory of Dislocation and Plastic deformation

2.4 Mechanical twinning

2.5 Macroscopic Plasticity

2.6 Grain boundary engineering

2.7 Grain misorientation and grain-boundary rotation dependent mechanical properties


Chapter 3: Creep and Fatigue behavior of Materials

3.1 Metallic creep and viscoelasticity

3.2 Deformation mechanism maps

3.3 Metallic fatigue

3.4 Fracture and toughness

3.5 Crack propagation and healing mechanism for metallic system

3.6 Strengthening and toughening mechanism of metallic system

3.7 Strengthening and toughening mechanism of polymeric composite system

3.8 Physics of Fiber-reinforced composite materials deformation


Chapter 4: Mechanical Behavior of Nanostructured Materials

4.1 Length Scale Dependent Mechanical Behavior

4.2 Categories of Nanostructured Materials

4.3 Non-equilibrium Nanostructured materials

4.4 Classification of Nanostructured materials based on Microstructure

4.5 Mechanical Properties of Nano Metallic Glass

4.6 Mechanical Properties of Nano granular Metallic Glasses

4.7 Interfacial and Mechanical Properties of Epoxy Nanocomposites


Chapter 5: Basics of Molecular Dynamics (MD) Simulation

5.1 Introduction

5.2 Molecular interactions

5.3 Interatomic Potentials

5.4 The MD algorithms

5.5 Time Dependence

5.6 Different ensembles

5.7 Structural characterization


Chapter 6: Stress-strain behavior investigation by MD Simulation

6.1. Introduction

6.2. Test Parameters

6.3. Test Procedure

6.4. Stress Strain plot

6.5. Structural Evolution

6.6. Summary


Chapter 7: Fracture simulations using MD

7.1 Introduction

7.2 Test Parameters

7.3 Test Procedure

7.4 Traction and Separation Method

7.5 Crack Heal

7.6 Fracture Behavior Analysis

7.7 Summary


Chapter 8: Creep behavior investigation by MD Simulation

8.1 Introduction

8.2 Test parameters

8.3 Test Procedure

8.4 Creep curve plot

8.5 Structural evolution



Chapter 9: Fatigue Behavior Investigation by MD Simulation

9.1 Introduction

9.2 Cyclic Loading Pattern

9.3 Test Parameters

9.4 Test Procedure

9.5 Structural Evolution

9.6 Impact of Cyclic Loading Pattern


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Snehanshu Pal has been working at the National Institute of Technology, Rourkela, India since 2014. He has served as a Post-Doctoral Fellow in the Department of Materials Science and Engineering, The Pennsylvania State University, USA. He has been awarded Ph.D. from the Indian Institute of Technology, Kharagpur, India in 2013. A passionate researcher, critical thinker and committed academician, Snehanshu Pal currently holds assistant professor position at Metallurgical and Materials Engineering Department of National Institute of Technology Rourkela, India since 2014. He is eager to teach and pass on knowledge, highly motivated, reliable, dedicated, innovative and student oriented teacher in the field of mechanical metallurgy, metallurgical thermodynamics and atomistic modeling of materials. His research focuses on the study of deformation behavior of nano-structured material using molecular dynamics simulation and modeling of metallurgical processes. Snehanshu Pal is leading the Computational Materials Engineering and Process Modeling Research Group at NIT Rourkela, a group dedicated to realizing the underlying physics behind mechanical behavior of materials and simulating metallurgical processes ( He has published more than sixty high impact research articles in internationally reputed journals. He has supervised three doctoral thesis and several master thesis. He is an investigator of numerous sponsored research projects and industrial projects. He has active research collaborations with esteemed universities across the Globe (such as University of Florida, University of Manitoba, Université Lille, and National Academy of Science of Belarus). Apart from that, Snehanshu Pal is associated with various esteemed technical and scientific societies like Indian Institute of Metals and Indian Institute of Engineers.

Bankim Chandra Ray has been working at the National Institute of Technology, Rourkela, India since 1989. A dedicated academician with more than three decades of experience, Bankim Chandra Ray currently holds a full professor position since 2006 at the National Institute of Technology, Rourkela, India. He has been awarded PhD from the Indian Institute of Technology, Kharagpur, India in 1993. Apart from instructing students in the field of Phase Transformation and Heat Treatment, he has also guided many Master degree and PhD scholars. He has made seminal contribution in the field of field of Phase Transformation and Heat Treatment and Composite Materials. An adept administrator, he has also served as the Dean of Faculty, Head of the Department of the Metallurgical and Materials Engineering department and also an incumbent Coordinator of Steel Research Center at NIT Rourkela. His research interests are mainly focused on the mechanical behavior of FRP composites. He is leading the Composite Materials Group at NIT Rourkela, a group dedicated to realizing the technical tangibility of FRP composites ( With numerous highly cited publications in prominent international journals, he has contributed extensively to the world literature in the field of material science. He also holds a patent deriving from his research. With nearly 150 publications in reputed journals in his credit, and Prof. Ray also authored many books/book chapters from the leading publishers. His association with several prestigious societies like Indian Institute of Metals and Indian National Academy of Engineering and many more governmental and private organizations, the constant endeavor towards academics and his field of specialization has been unparalleled and yet thoroughly inspiring for many of the young engineering minds. As an advisor to New Materials Business, Tata Steel Ltd., he has been instrumental in facilitating the steel honcho’s foray into the FRP Composites business.