Kai Nordlund
Professor, Department of Physics
Adjoint Professor, Helsinki Institute of Physics
Vice dean, Faculty of Science
University of Helsinki, Finland
Prof. Kai Nordlund Doc. Antti Kuronen Doc. Krister Henriksson Doc. Flyura Djurabekova
Principal investigator Principal investigator Nuclear Materials Principal investigator
M Sc Elnaz Safi M Sc Alvaro Lopez M Sc Shuo Zhang Mr Jesper Byggmästar M Sc Ekaterina Baibuz M Sc Mihkel Veske M Sc Mrunal Parekh M Sc Simon Vigonski
Fusion reactor mat’ls Surface ripples Ion range calculations Nanowires Particle physics mat'ls Particle physics mat'ls Particle physics mat'ls Particle physics mat'ls
m
Finite Elements
Rate equations
mm
Length
Classical
Molecular Kinetic Monte Carlo
nm dynamics
DFT
ps ns μs ms s hours years
Time
Kai Nordlund, Department of Physics, University of Helsinki 4
MD method
MD = Molecular dynamics
Why??
For classical MD, the often only physical input is the potential
Originally simple 2-body potentials, but by now these are almost
completely out of use (except for noble gases and model studies)
Dominant are 3-body potentials, and increasingly 4-body are used
Two major classes of potentials:
Tersoff-like:
1
Vi = Vrepulsive (rij ) + bijk (rij , rik ,θijk )Vattractive (rij ); bijk ∝
neighbours coordination of i
Embedded-atom method-like (EAM)
Vi = Vrepulsive (rij ) + Fi ρ (rij )
neighbours j
Both can be motivated in the second momentum approximation of
tight binding (“extended Hückel approximation” if you are a
chemist)
Related to Pauling’s theory of chemical binding
[K. Albe, K. Nordlund, and R. S. Averback, Phys. Rev. B 65, 195124 (2002)]
Kai Nordlund, Department of Physics, University of Helsinki 31
Interatomic potentials
Embedded-atom method like potentials
Key idea:
In nn formulation, DFT or expt.
data
Log Energy/bond
dimer
if material follows
GRA
Pauling theory of
DIA
chemical bonding,
SC BCC
FCC
1-2 years
Kai Nordlund, Department of Physics, University of Helsinki [Schematic courtesy of Dr. Carolina Björkas] 43
Interatomic potential development
Potentials developed by us
Rule of thumb:
CUT IT OUT!!
Also true for nanowires & surface structures
It is almost always much easier to cut out the shape from a
bulk shape than to generate it from scratch
Basic idea:
- Loop over atom positions
- Create atom i in FCC position
- Check if it belongs inside crystal region
- If it does, add it to array
- End loop over atom positions
(111)
Kai Nordlund, Department of Physics, University of Helsinki 50
Nanocluster simulations
Rotation
E=X meV/atom
<hkl>
Cu
cluster on
Cu at
very low
energy
Kai Nordlund, Department of Physics, University of Helsinki [Meinander et al, Thin Solid Films 425, 297 (2002); Appl. Phys. Lett. 89, 253109 (2006)] 59
Nanocluster simulations: introduction to tutorial
Introduction to tutorial simulations
Experimental confirmation
came in 1976
[Buffat, Borell, Phys. Rev. A 13, 2287]
General:
Classic book: Allen-Tildesley, Molecular dynamics
simulations of liquids, Oxford University Press, 1989.
Newer book: Daan Frenkel and Berend Smit. Understanding
molecular simulation: from algoritms to applications.
Academic Press, San Diego, second edition, 2002
Time permitting…
[Ridgway et al, Phys. Rev. Lett. 110, 245502 (2013); Leino et al, Mater. Res. Lett. (2013)]
Kai Nordlund, Department of Physics, University of Helsinki [Norris et al, Nature commun. 2 (2011) 276] 77
Examples of MD modelling results
4. Modelling of arc cratering
[J. Samela and K. Nordlund, Phys. Rev. Lett. 101 (2008) 27601, and cover of issue 2]
Kai Nordlund, Department of Physics, University of Helsinki 79
Summary