Molecular Dynamics for Materials Modeling

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.