Table Of ContentMetallic Glass–Based
Nanocomposites
Metallic Glass–Based
Nanocomposites
Molecular Dynamics Study of Properties
Edited by
Sumit Sharma
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Library of Congress Cataloging‑in‑Publication Data
Names: Sharma, Sumit, 1985- author.
Title: Metallic glass-based nanocomposites : molecular dynamics study of
properties / Sumit Sharma.
Description: Boca Raton : Taylor & Francis Group, LLC, CRC Press is an
imprint of Taylor & Francis Group, 2020. | Includes bibliographical
references and index.
Identifiers: LCCN 2019017961| ISBN 9780367076702 (acid-free paper) | ISBN
9780429021992 (ebook)
Subjects: LCSH: Nanocomposites (Materials) | Metallic glasses.
Classification: LCC TA418.9.N35 .S478 2020 | DDC 620.1/18--dc23
LC record available at https://lccn.loc.gov/2019017961
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Dedicated to
My daughter & wife,
Dhriti Sharma & Mrs. Rajni Sharma
&
My guru,
Dr. Rakesh Chandra
Contents
Preface.......................................................................................................................ix
Editor ........................................................................................................................xi
Contributors ...........................................................................................................xiii
Chapter 1 Introduction to Metallic Glasses ..........................................................1
Nupur Prasad
Chapter 2 Metallic Glass Nanocomposites: Their Properties
and Applications ............................................................................35
Nupur Prasad
Chapter 3 Molecular Modeling of Metallic Glasses and Their
Nanocomposites ............................................................................57
Sumit Sharma, Pramod Kumar, Rakesh Chandra,
and Nitin Thakur
Chapter 4 Predicting Thermal Conductivity of Metallic Glasses and
Their Nanocomposites........................................................................87
Raja Sekhar Dondapati
Chapter 5 Study of Damping Behavior of Metallic Glass Composites at
Nanoscale Using Molecular Dynamics ............................................115
Sumit Sharma, Prince Setia, Uday Krishna Ravella,
and Gaurav Sharma
Chapter 6 MATLAB® Programming of Properties of Metallic Glasses and
Their Nanocomposites......................................................................123
Raja Sekhar Dondapati
Index ......................................................................................................................149
vii
Preface
This book has resulted due to the guidance of my supervisors, Dr. Rakesh Chandra
and Dr. Pramod Kumar at Dr B R Ambedkar National Institute of Technology,
Jalandhar, India. The editor is highly grateful to Dr. Nupur Prasad and Dr. Raja
Sekhar Dondapati for their invaluable contribution. Without their esteemed guid-
ance, support, and motivation, this book might not have materialized. I am very
grateful to my parents, who have always motivated me during my life. There was an
urgent need for such a book because there is currently no book available which caters
to the needs of students and researchers working in the field of molecular dynamics
(MD) simulation of metallic glass composites. This book will provide the readers
with an overview of the most commonly used tools for MD simulation of metal-
lic glass composites. The editor has been working in the area of MD simulation of
composites for the last nine years. Before that, the editor worked in the area of finite
element modeling of composites using NISA and MATLAB®.
Biovia Materials Studio, formerly known as Accelrys Materials Studio, is a
versatile tool for atomistic modeling. It is being widely used in industry for the
simulation of proteins, DNA, and various other biological substances. It is widely
used for predicting the properties of nanomaterials, such as carbon nanotubes,
polymers, metals, ceramics, and various types of nanocomposites. In this book,
the readers will find all the basic steps necessary for simulating any material on
Materials Studio. After reading this book, the readers will be able to model their
own problems on the above tool for predicting the properties of metallic glass
composites.
Chapter 1 deals with an introduction to metallic glasses. Various terms related to
metallic glasses are discussed in detail, such as thermogravimetric analysis, trans-
mission electron microscope (TEM), scanning electron microscope, energy disper-
sive spectroscopy (EDS) or energy dispersive X-ray analysis (EDX), differential
thermal analysis (DTA), differential scanning calorimeter (DSC), and X-ray diffrac-
tion machine. This is followed by classification of glasses and routes of synthesis of
metallic glasses, such as the melt quenching method, the splat quenching method,
etc. Then some properties and applications of metallic glasses are discussed.
Chapter 2 gives a detailed explanation of various types of composites, reinforce-
ments, and matrices. In addition, the metallic glass composites are discussed in
detail. Chapter 3 elaborates the molecular dynamics methodology for the modeling
of metallic glass composites at the nanoscale. The thermal conductivity of metallic
glass composites with carbon nanotube and graphene as reinforcements is predicted
using MD simulation. Chapter 4 explains various models for calculating the ther-
mal conductivity of metallic glass composites, such as the Maxwell–Garnett model,
Hamilton–Crosser model, etc.
In Chapter 5, the damping properties of metallic glass composites are predicted
using MD simulations. Normalized storage and loss modulus are predicted for
graphene and carbon nanotube reinforced metallic glass composites for varying
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