Principles of X-ray Crystallography

___________________________________
Advisor: Raymond Kwok, Ph.D.
___________________________________
Coadvisor: Sotoudeh Hamedi-Hagh, Ph.D.
___________________________________
Committee Member: Masoud Mostafavi, Ph.D.
___________________________________
Supervisor: Tri Caohuu, Ph.D.

Luke Snow
58 Mount Hermon Rd
Scotts Valley, CA 95066
(831) 440-9170
LukeSnow@Gmail.com
 Abstract
• The goal of this paper is to verify the
principles of crystallography at radio-
frequencies, and then use the principles to
design an antenna.
 Outline

• Motivation and Introduction

• Verify Principles
– Bragg’s Law
– Scherrer Law
• Experimental Verification
• Switched beam design
• Conclusion and Further Work
The Classic Experimental Setup

r
to
tec
De
Sample

ma
Be
ted
ac
ffr
Di
X-ray source Incident Beam
2θ
Some Typical Data…
 Some Typical Data…
X-ray Diffraction Powder Pattern

18000

16000

14000

12000
Intensity

10000

8000

6000

4000

2000

0
20 40 60 80 100 120 140
2θ
 Principles of X-ray Diffraction
• Bragg’s Law
• The Scherrer Equation
• The Reciprocal Lattice
• The Ewald Sphere
• The Scattering Factor
 Motivation and Methodology
Hand Calculations.
• To apply the concepts
verified to design an Simulate each component of design.
antenna.
• To verify the concepts, Simulate the whole structure

the flow chart at right

Model Verified?
was used. No Yes
Success
 Motivation and Methodology
Hand Calculations.

• The concepts verified

Simulate each component of design
were employed to
design an antenna, Simulate the whole structure

shown in the flow

chart. Fabricate the antenna
(Metal shop)

Verify Bragg's Law

Model Verified?

No Yes

Success
 Background
• X-ray Crystallography is a well established
field.
• Born with the Discovery of Bragg’s Law, in
1912.
• Basic principles are used to determine
crystal structure, size, and defects.
 Photonic Crystals
• Pioneered by E. Yablonovitch in 1987.
• Most applications employ the band stop and
band pass properties of photonic crystals
– Beam focusing antenna substrate
– Tunable 4-port switch
– Band pass or band block filters
 Antenna
• The design can be thought of as an antenna
array.
• The design presented, and the analysis
behind it, appear to be unique.
 Direction of Main Lobe
• The direction of the main lobe of the
antenna is determined by Bragg’s Law:
λ =2d sin θ
In
cid

am
en
tB

Be
ea

d
m

cte
a
ffr
Di
B
θ θ
A θ D
d d
sin
θ
sin

θ
d

C
 Sample Level View

2θ
k'

k Crystal
 Bragg’s Law Verified
Experimental Setup

Skewed View
Top View
Results
 22 Degree Incidence

1.2

Normalized E-Field Magnitude

0.8

0.6

0.4

0.2

0
0 20 40 60 80 100 120 140 160 180
Angle

34 Degree Incidence

1.2

1
Normalized E-Field Magnitude

0.8

0.6

0.4

0.2

0
0 20 40 60 80 100 120 140 160 180
Angle

45 Degree Incidence

1.2

1
Normalized E-Field Magnitude

0.8

0.6

0.4

0.2

0
0 20 40 60 80 100 120 140 160 180
Angle
Summary – Peak Locations
Predicted Observed
θ (φ -90)/2 ∆
22 22 0.00%
24 24.25 0.40%
26 25.75 0.40%
28 27.75 0.30%
30 30 0.00%
32 32.25 0.30%
34 34.5 0.60%
36 37.25 1.50%
38 39 1.20%
40 41 1.20%
42 44.25 2.60%
44 44.5 0.60%
45 46 1.10%
46 46.75 0.80%
Avg: 0.80%
RSD 0.87
 Beam Width
• The beam width (FWHM) is given by the
Scherrer Law:
B(2θ) = Kλ / (Na cos θ)
• K-shape factor
• N - size of the crystal in unit cells
• a - unit cell length for a square crystal
• λ -Wavelength
• θ - Bragg angle
 Verification
• The Scherrer law is verified in two ways
– By varying N, holding all other quantities
constant. Expect a 1/N dependence, and values
of K on the order of unity.
– Vary θ and a together; Use Bragg’s Law to
substitute for a in the Scherrer equation:
B(2θ) = 2K tan θ / N
 Results
FWHM vs Crystal Size
HFSS Data Best Fit

0.5

0.45

0.4

0.35
FWHM [degrees]

0.3

0.25

0.2

0.15

0.1

0.05

0
3 5 7 9 11 13
Crystal Size - N x N [integer]

K = 1.02 Gave Best Fit

 Results
Effect of Angle On Peak Width

HFSS Data Best Fit

0.25

0.2

0.15
Peak Width

0.1

0.05

0
22 27 32 37 42
Angle of Incidence

K = 0.90 Gave Best Fit

 Experimental
• An antenna was constructed to verify
Bragg’s law.
• The antenna consisted of a waveguide,
horn, and a parallel plate/crystal section.
• The antenna was designed to operate in the
6GHz region.
 Experimental
• Data was taken in a Compact Antenna Test Range
(CATR).
• A VNA with 0-40GHz capability was used to take
data.
• A WR137 waveguide to coax adapter was used for
the detector.
• Two WR137 waveguides were used for a
reference.
• Far Field for this design was 12 ft.
• Data was taken at approximately 14ft, for an
angular resolution of 0.5 deg.
Waveguide section
Parameter Value

OD 1.5" x 1.0"

ID 1.25" x 0.75"

fc10 4.72 GHz

fc11 9.17 GHz

Length 12"
 Horn Section
Top View
y'
Parameter Value
ρ1
b1
x'
b1 12"

a 1"
Front View, from the x'-direction
a ρ1 18"
b1
Parallel Plate Section

d 1"
fc00 0 GHz

fc10 6 GHz
 Crystal Section
12 in
Post 1/8"
Diam
θ 30o 1 in

2 in
λ 2"
12 in

30deg
 Results
• Return Loss was better than –20dB at
5.9GHz, and was about –10dB at 6.223GHz
• 5.9GHz corresponds to a wavelength of 2in,
but the best performance was obtained at
6.223GHz, with a gain over WR137 of 8dB
 Results
Transmission, 5.9GHz

-40
0 20 40 60 80 100 120 140 160 180

-45

-50

-55
S21(dB)

-60

-65

-70

-75

-80
Angle (deg)

HFSS Data, 6GHz

35

30

25

20

15
S21(dB)

10

0
0 20 40 60 80 100 120 140 160 180
-5

-10

-15
Angle (deg)
 The best radiation pattern
obtained
rETotal [V] - Freq='24GHz' L='25cm' Theta='90deg'

70

60

50

40

30

20

10

0
0 50 100 150 200 250 300 350 400

30 degree incidence
 A polar plot
90 80
120 60
60

150 40 30

20

180 0

210 330

240 300
270
 Results
Transmission, 6.223 GHz
Frequency of Max transmission at 150 deg.

-40
0 20 40 60 80 100 120 140 160 180

-45

-50

-55
S21 (dB)

-60

-65

-70

-75
Angle (deg)

Best Performance
 Conclusions and Observations
• Design could be improved with:
– Better grounding
– Higher quality plane wave.
– Larger diameter posts
– Longer interaction length
 Switched Beam Antenna
• Each Crystal has an associated “reciprocal space” – a
lattice of points related to those of the direct space crystal.
• The units of this space are inverse length.
• For a direct space rectangular lattice of dimensions a and b,
the reciprocal lattice is of rectangular, of length 1/a, 1/b.
• The “Ewald Circle” may be drawn in reciprocal space to
describe an X-ray diffraction experiment, the circle having
radius 1/λ
• When the circle intersects two or more reciprocal lattice
points, one or more reflections are created.
 5
For the given
diagram, there are
4
two 45 degree
reflections. If a = b
= 0.5in, then λ = 3

0.707in
2

1/λ
1 2θ

0
-5 -4 -3 -2 -1 0 1 2 3 4 5

-1

-2

-3

-4

-5
The reciprocal 5

lattice has been

4
altered by doubling
the length of the
3
basis vector in the
vertical direction,
2
corresponding to
halving the direct- 1

space lattice basis

vector 0
-5 -4 -3 -2 -1 0 1 2 3 4 5

-1

-2

-3

-4

-5
The two models
 The two radiation patterns
Ansoft LLC RectCryst2Lobes 45degDirection24GHzRectCryst_2Lobes ANSOFT
35.00 Name X Y m1 m2
m1 182.0000 33.6675
Curve Info
30.00 m2 358.0000 33.3849
rETotal
m3 126.0000 0.7572 Setup1 : LastAdaptive
25.00 _lambda='1.25cm' Freq='24GHz' Theta='90deg'
rETotal [V]

20.00

15.00

10.00

5.00

m3
0.00
0.00 125.00 250.00 375.00
Phi [deg]

Ansoft LLC RectCryst1Lobe

m1
45degDirection24GHzRectCryst_1Lobez ANSOFT
60.00
Name X Y Curve Info
m1 190.5000 59.4786 rETotal
50.00 Setup1 : LastAdaptive
m2 126.0000 33.7840 _lambda='1.25cm' Freq='24GHz' Theta='90deg'

40.00
rETotal [V]

m2

30.00

20.00

10.00

0.00
0.00 125.00 250.00 375.00
Phi [deg]
 Conclusion
• Various concepts of crystallography have been
verified.
• Fruitful parallels between X-ray diffraction and
photonic crystals exist, with potential to illuminate
ideas in both fields.
• More work to be done before the design is
admitted to practical application.
– Additional Measurements with the improved model
– Switched beam measurement
 Pattern after Improvement
Ansoft LLC XY Plot 2 m2
QuarterInchPosts ANSOFT
35.00

30.00
Name X Y
m1 97.0000 25.1515
m2 151.0000 34.9966

m1
25.00

20.00
rETotal [V]

15.00

10.00

5.00

0.00
0.00 20.00 40.00 60.00 80.00 100.00 120.00 140.00 160.00 180.00
Phi [deg]
 References
• D. Pozar, Microwave engineering, Hoboken NJ: Wiley, 2005, pp. 105,113.
• C.A. Balanis, Antenna Theory: Analysis and Design, 3rd Edition, Wiley-Interscience, 2005, pp. 740,742,756.
• B. Warren, X-ray diffraction, Reading Mass.: Addison-Wesley Pub. Co., 1969, pp. 18,31,251-254.
• M. Woolfson, in An introduction to X-ray crystallography, 2nd ed., Cambridge: Cambridge Univ. Press, 1997, p. 108.
• Data Taken in Upper Division Physics Lab, University of California, Santa Cruz, 2001
• W. L. Bragg, “The diffraction of short electromagnetic waves by a crystal,” in Proceedings of the Cambridge Philosophical Society, vol. 17,
pp. 43–57, 1913.
• A. L. Patterson, “The Scherrer formula for X-ray particle size determination,” Physical Review, vol. 56, no. 10, pp. 978–982, 1939.
• P. Scherrer, “Göttinger Nachrichten,” Math. Phys, vol. 98, 1918.
• F. Molinet, “Geomatrical Theory of Diffraction(GTD) Part I: Foundation of the theory,” IEEE, vol. 29, no. 4, pp. 6-17, Aug. 1987.
• F. Molinet, “Geometrical Theory of Diffraction(GTD) Part II: Extensions and future trends of the theory,” IEEE, vol. 29, no. 5, pp. 5-16, Oct.
1987.
• J. B. KELLER, “Geometrical Theory of Diffraction,” Journal of the Optical Society of America, vol. 52, no. 2, pp. 116-130, Feb. 1962. See
figs. 18-20
• S. John, “Strong localization of photons in certain disordered dielectric superlattices,” Physical Review Letters, vol. 58, no. 23, pp. 2486–
2489, 1987.
• E. Yablonovitch, “Inhibited Spontaneous Emission in Solid-State Physics and Electronics,” Physical Review Letters, vol. 58, no. 20, pp.
2059–2062, 1987.
• J.M. J. Danglot, O. Vanbesien, D. Lippens, et al, “Toward Controllable Photonic Crystals for Centimeter and Millimeter Wave Devices,”
Journal of Lightwave Technology, Vol. 17, No. 11, November 1999
• E.R. Brown, C.D. Parker, E. Yablonovitch, “Radiation Properties of a Planar Antenna on a Photonic Crystal Substrate,” J. Opt. Soc. Am B10,
404-407,1993
• O. Vanbesien, J. Danglot, D. Lippens, “A Smart KBand 4-Port Resonant Switch Based on Photonic Band Gap Engineering.” 29th European
Microwave Conference, Munich 1999.
• J. Carbonell, O. Vanbesien, D. Lippens, “Electric field patterns in finite two-dimen-sional wire photonic lattices,” Superlattices and
Microstructures, Vol. 22, No. 4, 1997
 Acknowledgements
• My advisor, Dr. Ray Kwok
• Bill Shull of Zygo corporation, for helping with
the construction of the antenna, and use of his
Machine Shop,
• My Supervisor and co-workers at Space Systems
Loral, for providing facilities and assistance to
make the measurements.
• My Wife and family, for their patience with my
seemingly endless project.
Questions?
 The effect of Post Diameter
Effect of Post Size

Diffracted Beam Peak Straight Through Beam

70

60
Intensity of Peak (mV)

50

40

30

20

10

0
0 0.05 0.1 0.15 0.2 0.25
Post Diameter (cm)
 Model Specifications
Parameter Value
Plate Thickness - Top 0.1cm
Plate Thickness - Bottom 0.1cm

Plate Spacing 1.25cm

Crystal Size 8x8
Post Spacing λ/(2 sinθ)
Post Radius 0.1cm
Angle of Incidence 22o-46o, 2o steps; 45o

Solution Frequency 24GHz

Max. ∆S 0.01