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Molecular Dynamics Simulation of Nanostructured Materials: An Understanding of Mechanical Behavior [Hardback]

(NIT Rourkela, INDIA), (NIT Rourkela, INDIA)
  • Formāts: Hardback, 314 pages, height x width: 234x156 mm, weight: 603 g, 15 Tables, black and white; 254 Illustrations, black and white
  • Izdošanas datums: 12-May-2020
  • Izdevniecība: CRC Press
  • ISBN-10: 0367029820
  • ISBN-13: 9780367029821
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Molecular Dynamics Simulation of Nanostructured Materials: An Understanding of Mechanical BehaviorPalielināt
  • Formāts: Hardback, 314 pages, height x width: 234x156 mm, weight: 603 g, 15 Tables, black and white; 254 Illustrations, black and white
  • Izdošanas datums: 12-May-2020
  • Izdevniecība: CRC Press
  • ISBN-10: 0367029820
  • ISBN-13: 9780367029821
Citas grāmatas par šo tēmu:
Permanent link: https://www.kriso.lv/db/9780367029821.html
Keywords:

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.

Preface xvii
Authors xix
Chapter 1 Structural Description of Materials
1(72)
1.1 Atomic Arrangements in Materials
1(25)
1.1.1 Periodicity in Crystals and Symmetry Elements
1(2)
1.1.2 Crystal Lattices and Structures
3(2)
1.1.3 Crystal Directions and Planes
5(1)
1.1.4 Crystal lographic Angles
6(2)
1.1.5 Stereographic Projections
8(1)
1.1.5.1 Stereographic Projection for the Faces of an Isometric Crystal
9(1)
1.1.5.2 Stereonet or Wulff Net
10(2)
1.1.5.3 Measurement of Angle Between Planes and Poles
12(1)
1.1.5.4 Locating a Plane Corresponding to a Pole
13(1)
1.1.5.5 Standard Projection of a Cubic Crystal
13(2)
1.1.5.6 Locating the Poles of High-Indices Planes
15(1)
1.1.5.7 Representation of Symmetry
16(1)
1.1.6 Metallic Glass
17(1)
1.1.6.1 Structural Analysis of Metallic Glass
17(1)
1.1.6.2 Mechanical Properties of Metallic Glass
17(1)
1.1.6.3 Strain-Rate Sensitivity of Metallic Glass
18(2)
1.1.6.4 Network Structures in Metallic Glass
20(2)
1.1.7 Polymeric Structures
22(2)
1.1.8 Crystallinity in Polymers
24(2)
1.2 Defects in Solids
26(39)
1.2.1 Types of Imperfection
27(1)
1.2.2 Point Defects or 0 Dimensional Defects
27(1)
1.2.2.1 Vacancy Defect
27(2)
1.2.2.2 Impurity Defect
29(1)
1.2.2.3 Frenkel Defect
30(1)
1.2.2.4 Schottky Defect
31(2)
1.2.2.5 More About Point Defects
33(1)
1.2.2.6 Defects in Ionic Solids
33(4)
1.2.3 Line Defects or One-Dimensional Defects
37(1)
1.2.4 Burgers Vector
38(1)
1.2.4.1 Edge Dislocation
39(2)
1.2.4.2 Screw Dislocation
41(4)
1.2.4.3 Mixed Dislocations
45(4)
1.2.5 Dislocation Motion
49(1)
1.2.5.1 Glide
49(1)
1.2.5.2 Cross-slip
49(1)
1.2.5.3 Climb
50(1)
1.2.6 Forces Between Dislocations
50(1)
1.2.7 Strain Energy
50(1)
1.2.8 Slip and Climb
51(2)
1.2.9 Planar Defects
53(1)
1.2.9.1 Grain Boundaries
53(2)
1.2.9.2 Twin Boundaries
55(1)
1.2.9.3 Extended Dislocations and Stacking Faults
56(1)
1.2.10 Volume Defects
57(1)
1.2.10.1 Precipitates
57(1)
1.2.10.2 Second-Phase Particles or Dispersants
57(1)
1.2.10.3 Voids
57(1)
1.2.10.4 Inclusions
57(1)
1.2.11 Defects in Crystalline Polymers
58(1)
1.2.11.1 3D Defects in Polymers
58(1)
1.2.11.2 2D Defects in Polymers
59(2)
1.2.12 Defects in Glasses
61(1)
1.2.12.1 Real Glasses
62(1)
1.2.12.2 Thermally Induced Glasses
63(1)
1.2.12.3 Practical Use of Defects in Glasses
63(1)
1.2.13 Defects and Deformation
63(2)
1.3 Fiber-Reinforced Composite Materials
65(6)
1.3.1 Types of Fiber-Reinforced Composites
65(1)
1.3.1.1 Carbon (Graphite) Fiber-Reinforced Composites
66(1)
1.3.1.2 Fiberglass-Reinforced Composites
66(1)
1.3.1.3 Other Fiber-Reinforced Composites
66(1)
1.3.2 Fiber Architecture
67(1)
1.3.2.1 Geometry
67(1)
1.3.2.2 Orientation
67(1)
1.3.2.3 Packing Arrangement
68(1)
1.3.2.4 Volume Fraction
68(1)
1.3.3 Defects in Fiber-Reinforced Composites
69(1)
1.3.3.1 Manufacturing Defects
70(1)
1.3.3.2 In-Service Defects
71(1)
References
71(2)
Chapter 2 Mechanical Behavior of Materials
73(46)
2.1 Elastic Deformation
73(1)
2.2 Plastic Deformation
74(11)
2.2.1 Slip and Twinning
77(1)
2.2.1.1 Slip
77(1)
2.2.1.2 Twinning
77(1)
2.2.2 Resolved Shear Stress
78(3)
2.2.3 Slip and Crystal Structure
81(1)
2.2.4 Law of Critical Resolved Shear Stress
81(1)
2.2.5 Multiple Slip
82(1)
2.2.6 Work Hardening and Slip
83(2)
2.3 Theory of Dislocation and Plastic Deformation
85(10)
2.3.1 Dislocation Mobility
85(1)
2.3.2 Variation of Yield Stress with Temperature and Strain Rate
86(1)
2.3.3 Potential Dislocation Sources
86(1)
2.3.3.1 Frank Read Source
87(1)
2.3.4 Discontinuous Yielding
87(1)
2.3.5 Yield Points and Crystal Structure
88(2)
2.3.6 Discontinuous Yielding in Ordered Alloys
90(1)
2.3.7 Solute-Dislocation Interaction
90(1)
2.3.8 Dislocation Locking and Temperature
91(1)
2.3.9 Inhomogeneity Interaction
92(1)
2.3.10 Kinetics of Strain Ageing
92(1)
2.3.11 Influence of Grain Boundaries on Plasticity and Supcrplasticity
93(2)
2.4 Mechanical Twinning
95(12)
2.4.1 Crystallography of Twinning
95(1)
2.4.2 Nucleation and Growth in Twins
96(1)
2.4.3 Effect of Impurities on Twinning
97(1)
2.4.4 Effect of Pre-strain on Twinning
98(1)
2.4.5 Dislocation Mechanism of Twinning
98(1)
2.4.6 Twinning and Fracture
98(1)
2.4.7 Strengthening and Hardening Mechanisms
99(1)
2.4.7.1 Point Defect Hardening
99(1)
2.4.7.2 Work Hardening
100(5)
2.4.8 Development of Preferred Orientation
105(1)
2.4.8.1 Crystallographic Aspects
105(1)
2.4.8.2 Texture Hardening
106(1)
2.5 Macroscopic Plasticity
107(6)
2.5.1 Tresca and von Mises Criteria
107(1)
2.5.2 Effective Stress and Strain
108(1)
2.5.3 Recrystallize Annealing
109(1)
2.5.4 General Effects of Annealing
109(1)
2.5.5 Recovery
109(1)
2.5.6 Recrystallization
110(1)
2.5.7 Grain Growth
111(1)
2.5.8 Annealing Twins
112(1)
2.5.9 Recrystallization Textures
113(1)
2.6 Grain Boundary Engineering
113(3)
2.7 Grain Misorientation and Grain-Boundary Rotation-Dependent Mechanical Properties
116(1)
References
117(2)
Chapter 3 Creep and Fatigue Behavior of Materials
119(32)
3.1 Metallic Creep and Viscoelasticity
119(4)
3.1.1 Tensile Creep Curve: Transient and Steady-State Creep
119(2)
3.1.2 Grain Boundary Influences on Creep
121(1)
3.1.3 Tertiary Creep and Fracture
121(1)
3.1.4 Creep Resistant Alloy Design and a Few Case Studies
122(1)
3.2 Deformation Mechanism Maps
123(1)
3.3 Metallic Fatigue
124(6)
3.3.1 Nature of Fatigue Fai lure
124(1)
3.3.2 Engineering Aspects of Fatigue
125(1)
3.3.3 Structural Changes during Fatigue
125(1)
3.3.4 Crack Formation and Fatigue Failure
126(3)
3.3.5 Fatigue at Elevated Temperature and a Few Case Studies
129(1)
3.4 Fracture and Toughness
130(5)
3.4.1 Griffith Microcrack Criteria
130(2)
3.4.2 Fracture Toughness
132(1)
3.4.3 Cleavage and Ductile-Brittle Transition
132(2)
3.4.4 Factors Affecting Brittleness of Steels
134(1)
3.4.4.1 Chemical Composition
134(1)
3.4.4.2 Grain Size
134(1)
3.4.4.3 Grain Orientation
135(1)
3.4.4.4 Work Hardening
135(1)
3.4.4.5 Irradiation Hardening
135(1)
3.4.4.6 Microstructure
135(1)
3.5 Crack Propagation and Healing Mechanism for Metallic System
135(2)
3.6 Strengthening and Toughening Mechanism of Metallic System
137(3)
3.6.1 Strengthening from Grain Boundary
137(1)
3.6.2 Solid Solution Strengthening
138(1)
3.6.3 Strengthening due to Fine Particles
138(1)
3.6.4 Strengthening due to Point Defects
139(1)
3.6.5 Strain Hardening
139(1)
3.7 Strengthening and Toughening Mechanism of Polymeric Composite System
140(4)
3.7.1 Deformed Fibers
141(1)
3.7.2 Crack Pinning
141(1)
3.7.3 Shear Yielding
142(1)
3.7.4 Rubber Tear
142(1)
3.7.5 Crack Path Deflection
142(1)
3.7.6 Multiple Crazing
142(1)
3.7.7 Cavitation-Shear Yielding
143(1)
3.7.8 Crack Bridging
143(1)
3.8 Physics of Fiber-Reinforced Composite Materials Deformation
144(3)
References
147(4)
Chapter 4 Mechanical Behavior of Nanostructured Materials
151(20)
4.1 Length-Scale-Dependent Mechanical Behavior
151(3)
4.2 Categories of Nanostructured Materials
154(2)
4.2.1 Zero-Di mensional Nanostructured Material
155(1)
4.2.2 One-Dimensional Nanostructured Material
155(1)
4.2.3 Two-Dimensional Nanostructured Material
155(1)
4.2.4 Three-Dimensional Nanostructured Material
155(1)
4.3 Non-equilibrium Nanostructured Materials
156(1)
4.4 Classification of Nanostructured Materials Based on Microstructure
157(1)
4.5 Mechanical Properties of Nanometallic Glass
158(6)
4.5.1 Mechanism of Nanometall ic Glass Deformation
158(2)
4.5.2 Effect of Size on Deformation Behavior of Nanometallic Glass
160(1)
4.5.3 Effect of Irradiation on Deformation Behavior of Nanometallic Glass
161(3)
4.6 Mechanical Properties of Nanogranular Metallic Glasses
164(1)
4.7 Interfacial and Mechanical Properties of Epoxy Nanocomposites
165(4)
4.7.1 Effect of Nanoparticles on Mechanical Properties of Epoxy Nanocomposites
165(1)
4.7.1.1 Tensile Strength of Epoxy Nanocomposite
165(1)
4.7.1.2 Flexural Strength of Epoxy Nanocomposite
165(1)
4.7.1.3 Mechanical Properties of Epoxy/Graphene Nanocomposite
166(1)
4.7.2 Toughening of Epoxy Nanocomposites: Nano and Hybrid Effects
167(1)
4.7.2.1 Toughening Mechanism Associated with Binary Nanocomposites
167(1)
4.7.2.2 Toughening Mechanism Associated with Ternary Nanocomposites with Silica Rubber Hybrids
167(2)
References
169(2)
Chapter 5 Basics of Molecular Dynamics Simulation
171(28)
5.1 Introduction
171(1)
5.2 Molecular Interactions
172(2)
5.2.1 Bonded Interactions
173(1)
5.2.2 Non-bonded Interactions
173(1)
5.3 Interatomic Potentials
174(6)
5.3.1 Lennard-Jones Potential
176(1)
5.3.2 Morse Potential
176(1)
5.3.3 Embedded-Atom Method
177(1)
5.3.4 Modified Embedded-Atom Method
178(1)
5.3.5 Charge-Optimized Many-Body Potentials
179(1)
5.4 The Molecular Dynamics (MD) Algorithms
180(2)
5.4.1 Verlet Algorithm
180(1)
5.4.2 Leap-Frog Algorithm
181(1)
5.4.3 Velocity Verlet Algorithm
182(1)
5.4.4 Beeman Algorithm
182(1)
5.5 Time Dependence
182(2)
5.6 Different Ensembles
184(1)
5.6.1 Microcanonical (NVE) Ensemble
184(1)
5.6.2 Canonical (NVT) Ensemble
184(1)
5.6.3 Isothermal-Isobaric (NPT) Ensemble
185(1)
5.6.4 Isoenthalpic-Isobaric (NPH) Ensemble
185(1)
5.7 Structural Characterization
185(7)
5.7.1 Bond-Angle Analysis
185(1)
5.7.2 Centrosymmetry Parameter
186(1)
5.7.3 Common Neighbor Analysis
186(1)
5.7.4 Adaptive Common Neighbor Analysis
187(1)
5.7.5 Coordination Analysis
188(1)
5.7.6 Dislocation Extraction Algorithm
188(1)
5.7.7 Voronoi Analysis
189(1)
5.7.7.1 Full Icosahedra
190(1)
5.7.7.2 Frank-Kasper Polyhedron
190(1)
5.7.8 Wigner-Seitz Defect Analysis
191(1)
5.7.9 Polyhedral Template Matching
192(1)
References
192(7)
Chapter 6 Stress-Strain Behavior Investigation by Molecular Dynamic (MD) Simulation
199(30)
6.1 Introduction
199(1)
6.2 Test Parameters
200(7)
6.2.1 Effect of Strain Rate
201(2)
6.2.2 Effect of Temperature
203(2)
6.2.3 Effect of Size
205(2)
6.2.3.1 Effect of Grain Size of Polycrystalline Metals
207(1)
6.3 Test Procedure
207(1)
6.3.1 Effect of Different Ensembles
208(1)
6.4 Stress-Strain Plot
208(12)
6.4.1 Metallic System
208(6)
6.4.2 Metallic Glass System
214(2)
6.4.3 Nanocomposites
216(4)
6.5 Structural Evolution
220(3)
6.5.1 Dislocation Evolution and Interaction
220(1)
6.5.2 Grain Boundary Sliding
220(1)
6.5.3 Structural Evolution in the Shear Band
221(1)
6.5.4 Effect of Vacancy on Deformation Behavior
222(1)
6.5.5 Effect of Stacking Fault on Deformation Behavior
223(1)
6.6 Summary
223(1)
References
224(5)
Chapter 7 Fracture Simulations Using Molecular Dynamics (MD)
229(32)
7.1 Introduction
229(1)
7.2 Test Parameters
230(3)
7.2.1 Strain Rate Effect
230(1)
7.2.2 Stress State Effect
231(1)
7.2.3 Temperature Effect
232(1)
7.3 Test Procedure
233(1)
7.3.1 Case Study
233(1)
7.4 Traction and Separation Method
234(20)
7.4.1 Cohesive Zone Modeling
236(3)
7.4.2 Crack Opening Displacement and Local Stresses Using Molecular Dynamics
239(2)
7.4.3 Application of MD-Based Study of Fracture Analysis
241(1)
7.4.3.1 Role of Crack Tip Dislocations on the Crack Propagation Behavior of Metals
241(3)
7.4.3.2 Crack Growth Prediction Using Cohesive Zone Model (CZM)
244(6)
7.4.3.3 Application of Crack Tip Opening Displacement in Predicting Fracture Behavior
250(4)
7.5 Crack Heal
254(1)
7.6 Fracture Behavior Analysis
255(2)
7.7 Summary
257(1)
References
258(3)
Chapter 8 Creep Behavior Investigation by Molecular Dynamics (MD) Simulation
261(24)
8.1 Introduction
261(2)
8.2 Test Parameters
263(4)
8.2.1 Effect of Applied Stress
263(3)
8.2.2 Effect of Temperature
266(1)
8.3 Test Procedure
267(1)
8.4 Creep Curve Plot
268(5)
8.4.1 Metallic Systems
268(4)
8.4.2 Amorphous Systems
272(1)
8.4.3 Nanocomposite Systems
272(1)
8.5 Structural Evolution
273(7)
8.5.1 High-Temperature Deformation Mechanism
273(1)
8.5.1.1 Diffusion-Mediated Creep
273(2)
8.5.1.2 Grain Boundary Sliding
275(1)
8.5.1.3 Dislocation-Mediated Creep
275(1)
8.5.2 Structural Changes during Creep Deformation in Metallic System
276(3)
8.5.3 Structural Changes during Creep Deformation in Amorphous System
279(1)
8.5.4 Structural Changes during Creep Deformation in Nanocomposite System
280(1)
8.5.5 Structural Changes during Creep Deformation in Nanojoint System
280(1)
8.6 Summary
280(1)
References
281(4)
Chapter 9 Fatigue Behavior Investigation by Molecular Dynamics (MD) Simulation
285(26)
9.1 Introduction
285(1)
9.2 Cyclic Loading Pattern
286(2)
9.3 Test Parameters
288(6)
9.3.1 Effect of Stress Ratio
288(1)
9.3.2 Effect of Stress Amplitude
289(1)
9.3.3 Size Effect
290(1)
9.3.4 Effect of Strain Amplitude
291(1)
9.3.5 Effect of Temperature
292(1)
9.3.6 Effect of Number of Cycles
293(1)
9.4 Test Procedure
294(2)
9.4.1 Case Study: Fatigue Behavior of Cu Film through Nanoimpact Under Cyclic Loading by MD Simulation
295(1)
9.5 Structural Evolution
296(6)
9.5.1 Structural Evolution of Pre-existing Crack in Single-Crystal Iron
296(1)
9.5.2 Grain Boundary Effect on the Crack Growth of BCCIron
297(2)
9.5.3 Crack Growth Rate
299(1)
9.5.4 Crack Length in Various Crack Orientations and Grain Boundaries
300(1)
9.5.5 Crack Growth Subjected to Stress Intensity Factor
301(1)
9.5.6 Effect of Temperature during Cyclic Loading
301(1)
9.6 Impact of Cyclic Loading Pattern
302(6)
9.6.1 Fatigue Crack Propagation of Single-Crystal Nickel during Constant-Strain Amplitude Cyclic Loading
302(2)
9.6.2 Fatigue Crack Propagation of Single-Crystal Nickel during Increasing-Strain Amplitude Cyclic Loading
304(1)
9.6.3 Fatigue Crack Growth Process of Nanocrystalline Copper during Cyclic Loading
304(4)
References
308(3)
Index 311
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 (http://www.snehanshuresearchlab.org). 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 (https://www.frpclabnitrkl.com). 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 honchos foray into the FRP Composites business.