Molecular Dynamics Simulation of Nanostructured Materials-An Understanding of Mechanical Behavior 1st Edition Snehanshu Pal (Author)
Molecular Dynamics Simulation of Nanostructured Materials-An Understanding of Mechanical Behavior 1st Edition Snehanshu Pal (Author)
Molecular Dynamics Simulation of Nanostructured Materials-An Understanding of Mechanical Behavior 1st Edition Snehanshu Pal (Author)
Nanostructured Materials-An
Understanding of Mechanical Behavior
1st Edition Snehanshu Pal (Author)
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MOLECULAR DYNAMICS
SIMULATION OF
NANOSTRUCTURED
MATERIALS
AN UNDERSTANDING OF MECHANICAL BEHAVIOR
Snehanshu Pal
Bankim Chandra Ray
CRC Press
Taylor & Francis Group
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New York, NY 10017
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vii
viii Contents
Index....................................................................................................................... 311
Preface
Currently, nanostructured (NS) materials have gained colossal attention of technol-
ogist, engineers, and material scientists, because these materials with fine grains
(grain size typically less than 100 nm) and novel structures exhibit extremely high
strength, hardness and reasonable toughness, increased diffusivity, reduced sinter-
ing temperatures, and some others functional properties. Accordingly, NS materials
have been started to be recognized as a new class of materials, and research studies
on these materials have strong potential toward designing and developing materials
with high strength and ductility and other new application-specific materials with
unusual customized properties. Nanostructured materials, being polycrystalline
materials with grain size in nanometer range, can provide enormous opportunity
for technological applications owing to their non-conventional properties and ease
of fabricability. This in turn creates huge interest in investigating basic structure-
property relationships and deformation behavior of such kind of polycrystalline
single or multiphase homogeneous and heterogeneous materials. Difference in the
physical, mechanical, and chemical properties of NS materials with respect to the
conventional course-grained materials, such as switch over from Hall-Petch rela-
tionship to inverse Hall-Petch relationship, makes the study of NS materials highly
essential, and over the last two decades, huge experimental and modeling-based
investigations in this line have been documented in the literature. Recently, molecu-
lar dynamics (MD) simulations become a significantly beneficial technique to gain
insight and detailed understanding of the mechanical behavior of NS materials and
associated underlying deformation mechanisms at atomic scale. MD simulation has
strong capacity to provide the knowledge and information, so that the blueprint-
ing of the experiments becomes easy as well as effective and also actual number
of experiments could be reduced significantly. Most importantly, evaluation of the
influence of grain size, grain boundary, triple junctions, stacking faults, dislocations,
dislocation loop, and many other structural features on the deformation behavior of
NS materials and associated rationality at atomic level can be achieved by MD simu-
lations. It is possible to determine even very intricate details of structural character-
izations and their effect on the mechanical properties of NS materials through MD
simulation, but for some cases, such extent of detailing cannot be achieved by dint
of real experiments. Despite such significant benefits, atomistic simulations of defor-
mation for NS materials have some drawbacks, such as applied strain rates is very
high with respect to actual experiment to cope up with computational resources and
simulation time is very less (in the order of nanoseconds). However, classical MD
is proven to be effective to provide new and authentic insights into the mechanical
behavior of NS materials and is also intuitively accessible to practitioners who are
willing to simulate NS material system by applying a suitable interatomic potential.
At this juncture, we would like to mention that we felt the necessity of a book that
has a correlation of mechanical behavior with structural evaluation and the underly-
ing mechanism mainly explained at the atomic scale in lucid approach. The purpose
of this book is to detect and critically correlate current achievements and properly
xvii
xviii Preface
assess the state of the art in the mechanical behavior study of NS material in the
perspective of atomic scale simulation of deformation process. More precisely, our
intention is to fetch the attention of the readers and make possible seamless knowl-
edge transfer by providing the representative examples of mechanical behavior stud-
ies carried out using MD simulations, which provide contributory research findings
toward progress in the field of NS material technology. The first three chapter of
this book provide the details about the correlation between structural evolution and
deformation behavior. Chapter 4 deals with the mechanical behavior of NS mate-
rials, which are introduced after explaining the length-scale-dependent mechani-
cal behavior. After this, in Chapter 5, fundamental discussion of MD simulation is
included. Chapter 6 contains the detail discussion on stress-strain behavior investi-
gated using MD simulation. Further, fracture behavior and crack propagation studies
carried out using MD simulation are presented in Chapter 7. MD simulation-based
studies of creep and fatigue behavior of NS materials are summarized in Chapters 8
and 9, respectively. As a whole, a solemn attempt is made to coherently present the
research efforts, which are exceedingly representative of the impact of atomistic
simulation-based studies toward the understanding of change in structural features
during the deformation process and the underlying deformation mechanism of NS
materials. This book is budding to provide a platform to the researchers and tech-
nologists who are interested in the development of NS materials and their mechani-
cal behavior study. The authors would like to take this opportunity to extend their
heartfelt gratitude to the National Institute of Technology (NIT), Rourkela, India,
and its bright and beautiful-minded pupils. Foremost, we would like to express
our sincere thanks to our students Mr. Pokula Narendra Babu, Ms. Srishti Mishra,
Mr. Prabhash Kumar, Mr. Vijay Reddy, Mr. Roshan Kumar Jha, and Ms. Niharika
Dalbehera for their support and involvement. We would like to thank everybody of
the Metallurgical and Materials Engineering Department of NIT, Rourkela, India.
We would also like to thank the generous support and suggestions from different
government and private organizations. We are indeed indebted to entire budding
and beautiful Computational Materials Engineering and Process Modelling Group
at NIT, Rourkela, India. Last but not the least, we would like to show gratitude to
everyone in the publishing team.
Authors
Snehanshu Pal has worked at the National Institute of
Technology (NIT), Rourkela, India, since 2014.
He has served as a postdoctoral fellow in the
Department of Materials Science and Engineering, the
Pennsylvania State University. He received his PhD in
Metallurgical and Materials Engineering from the
Indian Institute of Technology, Kharagpur, India, in
2013. A passionate researcher, critical thinker, and
committed academician, Snehanshu Pal currently
holds an assistant professor position at the
Metallurgical and Materials Engineering Department
of NIT, Rourkela, since 2014. He is eager to teach and
pass on the knowledge and is highly motivated, reli-
able, dedicated, innovative, and student-oriented teacher in the field of mechanical met-
allurgy, metallurgical thermodynamics, and atomistic modeling of materials. His
research focuses on the study of deformation behavior of nanostructured material using
MD 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 the mechanical
behavior of materials and simulating metallurgical processes (http://www.snehans-
huresearchlab.org). He has published more than 60 high-impact research articles in
internationally reputed journals. He has supervised three doctoral theses and several
master theses. 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 the University of Florida, the University of Manitoba,
Université Lille, and the National Academy of Science of Belarus). In addition,
Snehanshu Pal is associated with various esteemed technical and scientific societies
such as Indian Institute of Metals and Indian Institute of Engineers.
xix
xx Authors
seminal contribution in the field of phase transformation and heat treatment and com-
posite materials. As an adept administrator, he has also served as the dean of faculty,
head of the department of the Metallurgical and Materials Engineering department
and as an incumbent coordinator of the 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 fiber-reinforced polymer (FRP) composites
(https://www.frpclabnitrkl.com). With numerous highly cited publications in promi-
nent 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, Prof. Ray has also authored
many books and book chapters from the leading publishers. With his association with
several prestigious societies such as Indian Institute of Metals, Indian National
Academy of Engineering, and many more governmental and private organizations,
the constant endeavor toward academics and his field of specialization have been
unparalleled and yet thoroughly inspiring for many young engineering minds. As an
advisor to New Materials Business, Tata Steel Ltd., he has been instrumental in facili-
tating the steel honcho’s foray into the FRP composites business.
1 Structural Description
of Materials
1. Ionic solids
2. Metallic solids
3. Covalent network solids
4. Molecular solids
The constituent particles, type of effective binding forces, and properties of different
crystalline solids along with examples are presented in Table 1.1.
1
2 Molecular Dynamics Simulation of Nanostructured Materials
FIGURE 1.1 Transformation and reverse transformation between various states of matter
with the application of heating or cooling.
TABLE 1.1
Categories of Solids and Their Salient Features
Type of Form of Unit Forces Between
Solid Particles Particles Solubility Examples
Molecular Atoms or London dispersion Depends on the Argon (Ar), methane
molecules forces, dipole-dipole polarity of the (CH4), sucrose
forces, hydrogen bonds molecules (C12H22O11), dry ice
(CO2)
Covalent Atoms connected Covalent bonds Insoluble in all Diamond (C) and
network in a network of solvents quartz (SiO2)
covalent bonds
Ionic Positive and Electrostatic attractions Soluble in Typical salts such as
negative ions polar solvents NaCl and Ca(NO3)2
Metallic Atoms Metallic bonds Insoluble in all All metallic
solvents elements: Cu, Fe,
Al, Pt, etc
permits identical cells to be stacked together in a lattice space; therefore, the entire
crystal lattice can be created by repeating the pattern of the unit cell over and over
in all directions. If a unit cell is constructed without any overlap with another unit
cell and is also free from any kind of defect, then it is called a primitive unit cell.
A body is considered to be symmetrical when it is reproduced by certain symmetry
operations such as translation, rotation, reflection, and inversion.
Structural Description of Materials 3
FIGURE 1.2 (a) and (c) are examples of two-dimensional lattices, indicating several possible
sets of primitive basis vectors. (b) shows three-dimensional cubic lattices.
TABLE 1.2
The Seven-Crystal Structures and Their Structural Features
Relation Between Relation Between Bravais Lattices,
Sl. No. Crystal System the Sides the Angles Number and Types
1. Cubic a=b=c α = β = γ = 90° 3 = S, BC, FC
2. Tetragonal a=b≠c α = β = γ = 90° 2 = S, BC
3. Hexagonal a=b≠c α = β = 90°, γ = 120° 1=S
4. Orthorhombic a≠b≠c α = β = γ = 90° 4 = S, BC, FC, EC
5. Rhombohedral a=b=c α = β = γ ≠ 90° 1=S
6. Monoclinic a≠b≠c α = β = 90°, γ ≠ 120° 2 = S, EC
7. Triclinic a≠b≠c α ≠ β ≠ γ ≠ 90° 1=S
S: simple, BC: body center, FC: face center, EC: end center.
4 Molecular Dynamics Simulation of Nanostructured Materials
The most common primitive unit cells include Wigner-Seitz cell. The construc-
tion of the Wigner-Seitz cell is as follows [1]:
• Draw lines in order to connect a lattice point to all its neighboring points
present in the lattice.
• Bisect each constructed line with a plane normal to this line, as presented
in Figure 1.3a.
• The Wigner-Seitz cell is the smallest polyhedron bound by these planes.
Figure 1.3b illustrates the Wigner-Seitz cell for a body-centered cubic
Bravais lattice, where square and hexagonal faces can be seen.
Based on the symmetry considerations, 2D Bravais lattices can be classified into five
categories. The most common lowest symmetry lattice includes the oblique lattice,
which is invariant when rotated at an angle of π. There are four special lattice types
that are invariant under numerous rotations and reflection symmetry operators.
The constraints on the unit cell axes and angles for the aforementioned special lat-
tice types are listed in Figure 1.3c, for example, monolayer materials such as graphene
and boron. They may be quite large and contain many unit cells (quasi-infinite), or
they may be of finite size or long ribbons of a nanoscale width.
Considering symmetry, 3D Bravais lattices can be assorted into 14 types. They are
classified into seven types of unit cells based on their restrictions on the unit cell axes
and angles for each of the 3D Bravais lattice types. For example, the cubic lattice
includes simple cubic, body-centered cubic, and face-centered cubic. Here, the tri-
clinic lattice is the most common, and there are 13 more special lattice types.
FIGURE 1.3 (a) A line is bisected with a plane normal to it, (b) Wigner-Seitz cell, (c) general
3D unit cell, and five types of 2D Bravais lattices.
Structural Description of Materials 5
TABLE 1.3
Crystal Systems and Their Symmetry Elements
Sl. No. System Minimum Symmetry Elements
1. Cubic Four 3-fold rotation axes
2. Tetragonal One 4-fold rotation (or rotation-inversion) axis
3. Orthorhombic Three perpendicular 2-fold rotation (or rotation-inversion) axes
4. Rhombohedral One 3-fold rotation (or rotation-inversion) axis
5. Hexagonal One 6-fold rotation (or rotation-inversion) axis
6. Monoclinic One 2-fold rotation (or rotation-inversion) axis
7. Triclinic None
the (hkl) plane. The h, k, and l are referred to as the Miller indices. Figure 1.4 illus-
trates (100), (110), and (111) lattice planes of a simple cubic with high symmetry.
1.1.4 Crystallographic Angles
In this section, we will focus on the interfacial angle and pole, as well as the usage
of an instrument to measure the interfacial angle. The angle between the two adja-
cent faces of a crystal can be defined as the interfacial angle. The interfacial angle
can be identified by the angles between the lines drawn perpendicular to the faces,
as illustrated in Figure 1.5. The interfacial angle may be determined by a contact
goniometer (refer Figure 1.6). Measurement of the internal angle between the two
adjacent faces of a crystal is shown in Figure 1.6.
FIGURE 1.8 The ρ and ϕ angles for the (111) crystal face.
8 Molecular Dynamics Simulation of Nanostructured Materials
clockwise direction from the b axis. In general, the ρ and ϕ angles of the spher-
ical projection are given for each face of a crystal. If these are known, then the
actual angles between any two faces can be obtained easily through trigonometry
or by using stereonets, which will been discussed in the subsequent sections. These
angular relationships between crystal faces reflect the ordered internal arrangement
of atoms, and thus, the external symmetry depends on the internal symmetry of a
crystal. Moreover, in a distorted crystal, which displays crystal faces, the symmetry
can be determined by the angular relationships. This can be achieved by invoking a
method of projection of crystallographic angles known as stereographic projection.
1.1.5 Stereographic Projections
Angular relationships between the faces of a crystal play an important role in deter-
mining the internal arrangement of atoms in an ordered fashion and the internal sym-
metry, even in a distorted crystal, which displays crystal faces. External symmetry of
a crystal largely depends on its internal symmetry, and such kind of dependency of
the symmetry on angular relationship can be easily witnessed and understood using
a method of crystallographic angle projection called stereographic projection.
Stereography is a graphical method or technique used in crystallography to deter-
mine the angular relationship between the lattice planes and directions in crystals.
One can schematically represent the 3D view of a crystal on a 2D paper, using ste-
reographic projection, to simplify the arrangement of atoms. In addition, it is used to
interpret the Laue photographs for the orientation of crystals.
For the representation of the orientation of the plane, the following steps are to
be followed:
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