Monte Carlo studies of binary microclusters, crystal/amorphous interfaces and surface segregation
Abstract
The Metropolis Monte Carlo method of statistical mechanics is a simple but powerful research tool to simulate in detail a broad spectrum of structure and thermodynamic properties associated with the complex behavior of a many-body and/or multispecies system where only the intermolecular potential functions need be specified. Three subjects on material science are studied by using this method, namely: the thermodynamics and structures of binary microclusters, the thermodynamics and structure of crystal/amorphous interfaces and surface segregation. In these simulations, the appropriate Lennard-Jones potentials are used to calculate the internal energy.
- Publication:
-
Ph.D. Thesis
- Pub Date:
- 1978
- Bibcode:
- 1978PhDT........18T
- Keywords:
-
- Amorphous Materials;
- Clumps;
- Crystals;
- Monte Carlo Method;
- Structural Analysis;
- Surface Reactions;
- Binary Systems (Materials);
- Microstructure;
- Numerical Analysis;
- Solid-Solid Interfaces;
- Statistical Analysis;
- Thermodynamic Properties;
- Solid-State Physics