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Abstract
POINT DEFECTS, LATTICE STRUCTURE AND MELTING
Slava Sorkin
Abstract
Bulk melting
Preface
Lindemann criterion
The Born criterion
Theory of positional disordering
Melting theories based on point defects
Cooperative positional disordering
leading to melting
Surface melting
Preface
Phenomenological thermodynamics model
Landau model of surface premelting
Layering effect
Lattice theory
Density functional theory of surface melting
Numerical Methods
Molecular dynamics
The interatomic potential
The initial and boundary conditions
Other numerical techniques:
simulated annealing and simulated tempering
Analysis of errors
Visualization of MD and MC simulations
Results: bulk melting transition
Bulk melting:
the objectives of the research
Investigation of the properties of
a perfect crystal of vanadium
Bulk melting and point defects
Influence of interstitials on the shear moduli
Influence of vacancies on the shear moduli
Results: surface melting
Surface melting: the goal of research
Initial configuration
Equilibration and calculation
Thermodynamic melting point
Local density profile
Structure order parameters
Plane radial distribution function
Diffusion coefficients
Distance between layers
Layer occupation and energetics
Summary and conclusions
Predictor - corrector method
Nose-Hoover algorithm
Calculation of the shear moduli
Isothermal-isotension ensemble
Computer programs
Bibliography
About this document ...
2003-01-15
