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Basic introduction to TEM multislice simulation, directly applicable to Earl Kirkland's codes but also generally valuable for other codes

Basic introduction to TEM multislice simulation, directly applicable to Earl Kirkland's codes but also generally valuable for other codes

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You are on page 1of 9

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

2

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).

3

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.

4

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.

5

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.

6

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.

7

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.

8

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.

9

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