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TEMSIM Multislice Essentials

Michael Odlyzko
April 24, 2013
Contents
Key concepts (slide 3)
Electron beam in real space and reciprocal space
Processing of each slice
Obtaining images and diffraction patterns
Key rules (slides 4-9)
Simulation supercell size
Slice thickness
Thermal vibrations
Real-space resolution
Reciprocal-space (scattering angle) resolution
Reciprocal-space (scattering angle) cutoff



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Real space and reciprocal space
A real-space electron beam is equivalent to a reciprocal-space superposition of
component beams with different directions and phase angles.
Layer-by-layer simulation
The simulation sections the sample into 2D slices. Propagation of the beam is calculated by
scattering the component beams from one slice (transmission) and then moving them
down to the next slice (propagation).
Obtaining outputs
After completing multislice propagation of the electron beam through the sample, the
result is just an altered electron beam. This beam can be processed in the diffraction plane
(DPs and STEM images) or in the image plane after reshaping by the objective aperture and
CTEM objective lens (CTEM images).
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Supercell-based simulation
When you construct a rectangular supercell for multislice simulation, the simulation
proceeds as though that supercell (both the electron beam and the atoms) is tiled infinitely
in x and y (but not in z). Typical supercell sizes for multislice are 20-500 on a side.

What are the practical implications of this?
For converged-beam simulations (STEM and CBED), if the supercell is too small there will be
non-physical interference of multiple electron probes.
If defects such as vacancies or dislocations are being modeled, if the supercell is too small
there will be non-physical interference between the defects.
In a (properly tiled) periodic structure, there are no anomalous effects at the edge of the
supercell.
In a non-periodic structure such as an amorphous bulk material or a free surface a buffer
of empty space is desirable at the edge of the supercell.
If it is desirable to maintain identical real-space and reciprocal-space resolution between
simulations, maintain the same supercell size, using empty space to fill the supercell edges
when necessary.
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Slice thickness
When you run a multislice simulation, you set the slice thickness z. Although simulation
speed increases linearly with z, simulation error has the same scaling relationship, so any
slice thickness is a compromise between these two factors. Typical slice thicknesses for
multislice are 1-3 .

What are the practical implications of this?
Slice thickness should be small enough not to contain multiple atoms at the same position in
the projected potential.
In the case of a crystal, the slice thickness should be commensurate with interplanar spacing
down the zone axis that you are simulating.
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Thermal vibrations
In real samples, the atoms are constantly vibrating around their equilibrium positions.
Multislice simulations can include this effect by generating snapshots of the sample with
each atom randomly deviated from its equilibrium position. Each snapshot is known as a
phonon configuration, and thermal vibration effects are modeled by averaging outputs
from mutliple phonon configurations at the specified temperature. Typical multislice
imaging simulations use 3-20 phonon configurations.

What are the practical implications of this?
Accurate imaging and CBED simulations require including thermal vibrations with realistic
amplitudes; SAD simulations are negligibly affected by thermal vibrations.
The thermal vibration amplitude used in Kirklands TEMSIM programs is a 1-D RMS amplitude
at 300 K. Ideally, you determine the value from published x-ray diffraction data for your
material; when thats not possible, you can estimate it as (0.403*M
-1/2
) , where M is the
average atomic mass in amu.
Typical bulk sample simulations (20 nm and thicker) use only 2-3 phonon configurations, but
more may be warranted for thinner samples. If getting adequate phonon sampling is very
important to you, conduct a convergence test.
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Real-space resolution
Multislice simulation represents atoms as peaks in the projected potential. To ensure that
the simulation properly represents nuclear screening, crystal structure, bright-field
interference patterns, etc., your real-space sampling cannot be too coarse. The real-space
resolution x in terms of pixelation N
x
and supercell edge length L
x
is x = L
x
/ N
x
, and
typically ranges over 0.01-0.20 for multislice simulations.

What are the practical implications of this?
FWHM of the projected atomic potential is approximately 0.1 , the heavier the atom the
narrower. Thus, for multislice image simulation (especially HAADF-STEM) a real-space
resolution of 0.05 or smaller is recommended.
RMS thermal vibration amplitudes are generally 0.1 or smaller; the accuracy of thermal
vibration sampling is determined by the real-space resolution.
Real-space resolution x and y dont need to have the same value; the effective resolution of
the simulation is the larger of the two values.
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Reciprocal-space (angular) resolution
Multislice simulation represents the electron beam in reciprocal-space as the fast Fourier
transform (FFT) of the real-space beam. To ensure that the simulation properly represents
the low-angle scattering that determines diffraction patterns, BF-CTEM images, and
channeling, reciprocal-space sampling cannot be too coarse. The reciprocal-space
resolution k
x
in terms supercell edge length L
x
is simply k
x
= 1/L
x
, and typically ranges
over 0.002-0.050
-1
for multislice simulations.

What are the practical implications of this?
The reciprocal-space resolution of the simulation determines the angular resolution of the
simulation; for the scattering angles involved in TEM simulation, the scattering angle
increment
x
is related to the energy-dependent relativistic electron wavelength
e
and k
x
according to
x

e
*k
x
(scattering angle resolution in radians).
Reciprocal-space resolution also affects the accuracy of the simulated probe; the finer the
reciprocal-space resolution, the more faithfully modeled the probe.
Diffraction simulations most benefit from fine reciprocal-space sampling; clearer SAD and
CBED patterns emerge by increasing L and thus decreasing k, with SAD patterns being
further served by slight convergence ( < 2 mrad) of the beam to enhance spot visibility.
Reciprocal-space resolution k
x
and k
y
dont need to have the same value; the effective
resolution of the simulation is the larger of the two values.
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Reciprocal-space (angular) cutoff
To prevent aliasing artifacts, multislice simulation bandwidth-limits the reciprocal-space
beam to 2/3 of the Nyquist frequency. To ensure that the simulation includes all of the
spatial frequencies (scattering angles) required for the objective aperture, ADF detector, or
diffraction pattern section you are modeling, none of those can be outside the cutoff. The
reciprocal-space cutoff k
x
max
in terms of pixelation N
x
and supercell edge length L
x
is given
by k
x
max
= N
x
/(3*L
x
) and typically ranges over 2-40
-1
for multislice simulations.

What are the practical implications of this?
The reciprocal-space cutoff of the simulation determines the angular cutoff of the simulation;
analogously to the scattering angle resolution, the maximum scattering angle
x
max
is related
to the energy-dependent relativistic electron wavelength
e
and k
x
max
according to the relation

x
max

e
*k
x
max
(maximum scattering angle in radians).
Reciprocal-space resolution cutoff values k
x
max
and k
y
max
dont need to have the same value;
however, the smaller of the two is set as the radially uniform cutoff k
max
for the simulation.
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