Computational Modeling

of
Nanometer-Scale Tribology

ASWIN
 Overview
• Introduction to computational modelling
• How its done?
• Components

• Indentation
• Friction
• Lubrication
 What is computational modeling?
• Mathematical model used to
study a complex system
In tribology
- Understanding mechanisms that Input Variations
lead to friction and wear in parameters Computa- in
atomic level tional outcomes
Computational
- Clubbing with experimental tools Model Correlation
resources
- Further exploration on functions
unanticipated experimental results

Applications
-Magnetic storage disks
- Micro electro mechanical systems
Simulation
( MEMS )
 Evolution and development
ANALYTICAL MODELS EXPERIMENTAL TOOLS

• Earliest technique • Surface Force Apparatus (SFA)

• Divide complex motions into
basic components defined by
fundamental quantities
• Simplification lead to
inaccuracies
• Friction-Force Microscopy (FFM)
• Atomic-Force Microscopy (AFM)
• Quartz Crystal Micro balance
(QCM)

MOLECULAR DYNAMIC SIMULATIONS

 MD simulations
• Computer
simulation of
physical movement
of atoms and
molecules , in a
system , when the
interaction is
allowed for a
specified period of
time
 How it’s done?
Give atoms initial positions Initial simulation
i.e. r at t=0 Relative positions ,boundaries
Choose short t from Boltzmann distribution

From electronic structure

Get forces F = - V (r ) (i)
calculations,
And accelerations a= F/m Classical potential energy
functions

Move atoms
r (i+1) = r(i)+ V(i) t + 1/2 a t2
Integrate Newton's
equations of motions
Numerical finite
difference methods
applied

Move time forward

t=t+ t Simulation

Repeat as long as needed