Molecular Dynamics for Materials Modeling

ISBN-13: 9781032347196 / Twarda / 2024 / 200 str.

K. Vijay Reddy

Opis

The book focuses on correlation of mechanical behavior with structural evaluation and the underlying mechanism through molecular dynamics technique using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It also gives idea about the architecture of the coding used in LAMMPS and basic information about the syntax.

Spis treści

Chapter 1. Atomistic simulation: A theoretical understanding. 1.1 Introduction. 1.2 General steps of MD simulation. 1.3 Interatomic potentials. 1.4 Concept of ensembles. 1.5 Boundary conditions. 1.6 Architecture of LAMMPS input file. 1.7 Post-processing analysis using LAMMPS. Chapter 2. Physical properties 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. 3.3 Deformation simulation of static loading. 3.4 Deformation simulation of impact and cyclic loading. 3.5 Example LAMMPS input codes. Chapter 4. MD 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. 5.3 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 matric composites. 6.3 Designing of composite materials using LAMMPS. 6.4 Evaluation of deformation behavior and mechanical properties. 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. 7.3 Design of rolling process using LAMMPS. 7.4 Example LAMMPS input code. References.

O autorze

Snehanshu Pal has been working at the Metallurgical and Materials Engineering Department of 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, Pennsylvania State University. He received his PhD in Metallurgical and Materials Engineering from the Indian Institute of Technology, Kharagpur, India, in 2013. His research focuses on the study of the deformation behavior of nanostructured material using MD simulation and modeling of metallurgical processes.

K. Vijay Reddy is a postdoctoral researcher in KU Leuven, Belgium working primarily in the field of computational materials engineering. He did his Ph.D. from Department of Metallurgical and Materials Engineering, National Institute of Technology (NIT), Rourkela, India, working on nanoscale behavior of materials and design of nano-processing techniques using atomistic simulation techniques. His doctoral research focused on investigating the material processing of nanoscale metallic systems using molecular dynamics simulation processes. Apart from the doctoral research field, he has worked on multiple research projects and published numerous research articles in high-quality journals over the years.