Multiscale Modeling of Epitaxial Growth Processes: Level Sets and Atomistic Models

Outline

Solid-on-Solid Model

Slide 4

Kinetic Monte Carlo

SOS Simulation for coverage=.2

SOS Simulation for coverage=10.2

SOS Simulation for coverage=30.2

Validation of SOS Model:
Comparison of Experiment and KMC Simulation
(Vvedensky & Smilauer)

Difficulties with SOS/KMC

High Resolution KMC Simulations

Island Dynamics

Island Dynamics/Level Set Equations

Slide 14

Slide 15

Slide 16

Slide 17

Slide 18

Island size distributions

Kinetic Theory for
Step Edge Dynamics
and Adatom Boundary Conditions

Step Edge Components

Unsteady Edge Model
from Atomistic Kinetics

Constitutive relations

BCF Theory

Equilibrium Solution

Kinetic Steady State

Kinetic Steady State

Asymptotics for Large D/F

Macroscopic Boundary Conditions

Numerical Solutions for Kinetic
Step Edge Equations

Circular Island → Square:
Initial and Final Shape

Circular Island → Square

Circular Island → Square:
Kink Density

Circular Island → Square:
Normal Velocity

Circular Island → Square:
Adatom and Edge Atom Densities

Star-Shaped Island

Star-Shaped Island

Star-Shaped Island

Coarse-Grained Description
of an Epitaxial Surface

Dynamics of Steps

Dynamics of Steps

Motion of Steps

Conclusions