Development and application of semi-empirical interatomic potentials to study interface faceting and fracture / Md. Masud Alam ; Chairperson: Prof. Dr. Jörg Lindner, Referee: Prof. Dr. Jörg Neugebauer, Referee: Prof. Dr. Wolf Gero Schmidt, Member: Dr. Matthias Reichelt. Paderborn, 2022
Content
- Introduction
- Methods
- The Hartree-Fock Approximation
- Density Functional Theory
- Hohenberg-Kohn theorems
- Exchange and Correlation Functional
- Plane Wave Approach
- Pseudopotentials and the Projector Augmented Wave Method
- Interatomic potentials
- Modified Embedded Method Interatomic Potential
- Phase diagram of grain boundary facet and line junctions in Silicon
- Introduction
- Modelling Grain Boundaries
- Material database
- MEAM potential parametrization
- Structural and elastic properties
- Surface energies
- Generalized Stacking Fault Energy
- Low index 3 grain boundaries.
- Results and Discussion
- Phase Diagram
- Summary
- Strain-Induced Asymmetric Line Segregation
- Introduction
- Methodology
- Carbon segregation at flat GBs.
- Asymmetric C segregation at GB line junctions
- Conclusions
- 2NN-MEAM Potentials for Atomistic Fracture calculations in NiRe Alloys
- Introduction
- Linear Elastic Fracture Mechanics
- Methodology
- Ab-initio calculations
- 2NN-MEAM Interatomic Potentials
- Structural and Elastic properties of Ni and Re
- Generalized Stacking Fault Energies
- Surface Energies
- Work of Separation
- Properties Ni-Re binaries
- Melting Temperatures
- Results and Discussions
- Conclusions
- Conclusions
- Bibliography