Professional Documents
Culture Documents
Textbook Computer Simulation Tools For X Ray Analysis Scattering and Diffraction Methods 1St Edition Sergio Luiz Morelhao Auth Ebook All Chapter PDF
Textbook Computer Simulation Tools For X Ray Analysis Scattering and Diffraction Methods 1St Edition Sergio Luiz Morelhao Auth Ebook All Chapter PDF
https://textbookfull.com/product/resonant-x-ray-scattering-in-
correlated-systems-1st-edition-youichi-murakami/
https://textbookfull.com/product/controlling-collective-
electronic-states-in-cuprates-and-nickelates-a-resonant-x-ray-
scattering-study-martin-bluschke/
https://textbookfull.com/product/handbook-of-x-ray-and-gamma-ray-
astrophysics-1st-edition-cosimo-bambi/
https://textbookfull.com/product/x-ray-lasers-2014-proceedings-
of-the-14th-international-conference-on-x-ray-lasers-1st-edition-
jorge-rocca/
X Ray Lasers 2016 Proceedings of the 15th International
Conference on X Ray Lasers 1st Edition Tetsuya Kawachi
https://textbookfull.com/product/x-ray-lasers-2016-proceedings-
of-the-15th-international-conference-on-x-ray-lasers-1st-edition-
tetsuya-kawachi/
https://textbookfull.com/product/analysis-for-computer-
scientists-foundations-methods-and-algorithms-michael-
oberguggenberger/
https://textbookfull.com/product/analysis-for-computer-
scientists-foundations-methods-and-algorithms-second-edition-
oberguggenberger/
https://textbookfull.com/product/handbook-of-mineral-
spectroscopy-x-ray-photoelectron-spectra-volume-1-x-ray-
photoelectron-spectra-1st-edition-j-theo-kloprogge/
Computer
Simulation
Tools for X-ray
Analysis
Scattering and Diffraction Methods
Graduate Texts in Physics
Series Editors
Professor Richard Needs
Cavendish Laboratory
JJ Thomson Avenue
Cambridge CB3 0HE, UK
rn11@cam.ac.uk
123
Sérgio Luiz Morelhão
Institute of Physics
University of São Paulo
São Paulo, Brazil
The author wish to acknowledge LD Didactic for sponsoring the translation of this book from
Portuguese, its original language.
For sponsoring the translation of this book from Portuguese, its original language.
LD DIDACTIC GmbH, Leyboldstr. 1, 50354 Hürth, Germany
vii
Preface
ix
Acknowledgements
xi
Contents
xiii
xiv Contents
Bibliography . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283
Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 287
Chapter 1
Fundamentals of X-Ray Physics
2„c 12398:5
EŒeV D D ; (1.1)
΁
into its own kinetic energy. In the Compton effect, only part of the photon energy
is converted into the electron’s kinetic energy. The scattered photon has slightly
lower energy (larger ), which consists of an inelastic scattering. Because it is
In the presence of the electric field of an incident X-ray beam, a free electron is
forced to vibrate and begins to radiate in a similar way to electrons in a dipole
antenna. There is no emission of radiation in the direction along the length of the
antenna. It is a characteristic of the electric dipole radiation and can be understood
as a consequence of the Biot–Savart law. Thus, if the X-ray wave is linearly
polarized, that is E0 D E0 ",O the radiation from the electron is null in the direction
O On the other hand, the radiation is maximum in the electron’s plane
of the versor ".
O as depicted in Fig. 1.1a.
perpendicular to versor ",
In X-ray physics, the observation direction sO0 , of the scattered radiation is in
general given by the angle 2 measured from the incidence direction sO, Fig. 1.1b.
Both directions, incidence and observation, define a virtual plane named “incidence
plane.” A complete description of the scattering requires E0 to be specified with
respect to the incidence plane, which is done through versors
Fig. 1.1 Electron in forced vibration. (a) The scattered intensity is maximum, I D Imax , on the
plane containing the electron and perpendicular to the vibration direction, and is null, I D 0,
along this direction. (b) Electric field vector E0 of the incident radiation described with respect to
0
O D sO sO = sin 2 and O D O sO directions. Incidence direction: sO. Observation position of the
0 0
scattered intensity: R D R sO . Incidence plane: the plane that contains both sO and sO directions
perpendicular and parallel to the incidence plane, respectively, Fig. 1.1b. In the case
of linearly polarized radiation such as synchrotron radiation, we have
1
hjPj2 i D hsin2 i C hcos2 i cos2 2 D .1 C cos2 2 / (1.7)
2
is the scalar polarization factor.
Exercise 1.1. It is known that crystals are used to filter (making monochromatic)
and direct X-ray beams. (a) An unpolarized X-ray beam is reflected by a crystal at
an angle of 2 D 90ı . What is the reflected beam’s polarization? (b) In experiments
where angular and spectral high resolutions are required, a typical monochromator
is the 4-reflection monochromator. What is the polarization of the monochromatized
beam when 2 D 45:3ı in each reflection?
Answer (a): The resulting polarization is linear: P D Œ0; sin ; 0 for each
component of the unpolarized beam, Fig. 1.1b. As ranges from 0 a 2, the
polarization factor is
Answer (b): By taking sO D Œ0; 0; 1 as the direction of the incident beam and
according to the scheme in Fig. 1.2, the reflected beam directions sOn0 (n D 1; : : : ; 4),
are
sO10 D Œsin 2; 0; cos 2 ; sO20 D Œ0; 0; 1; sO30 D Œ sin 2; 0; cos 2 and sO40 D Œ0; 0; 1 :
1
hjP 4 j2 i D .1 C cos8 2 / D 0:53 (nearly linear polarization) :
2
We already know how to take into account polarization effects in the scattered
radiation by a free electron, but we still have to calculate the amplitude of
scattering ER .R; t/. Since the polarization is considered through vector P, ER .R; t/
is simply the radiation field in the electron’s plane perpendicular to the acceleration
(vibration) direction.
The radiated field by an accelerated charge is derived directly from Maxwell’s
equations as demonstrated in many textbooks of classical electromagnetism.1 In the
International System of units, this derivation results in
e
ER .R; t/ D zR.t0 / (1.8)
40 c2 R
1
Classical Electrodynamics, J.D. Jackson; Foundations of Electromagnetic Theory, J.R. Reitz and
F.J. Milford; : : :etc. See also Appendix A.
6 1 Fundamentals of X-Ray Physics
e e 0 e
zR.t0 / D E.r D 0; t0 / D E0 e˙i!t D E0 e˙i.!tkR/ (1.9)
m m m
where e and m are the electron charge (in modulus) and mass, respectively. By
replacing in (1.8) we have
˙i.!tkR/
ER .R; t/ e2 e e˙i.!tkR/
D 2
D re : (1.10)
E0 40 mc R R
scattered photons/m2 =s
‚ …„ ƒ
! m2
1 ‚…„ƒ
2
chjPj2 ijER j2 2 hjPj2 ijER j2
ITh D R d Dˆ R2 d D ˆ hjPj2 i re2 d
E jE0 j2
(1.13)
d
where hjPj2 i re2 is the differential cross-section d Th
, of the Thomson scattering;
a quantity independent of the photon energy.
1.1 Radiation–Electron (Free Electron) Elementary Interaction 7
Considering all directions in space, the total intensity scattered by one electron
is obtained by integration of (1.13):
Z
Itot D ˆ re2 hjPj2 i d D ˆ Th : (1.14)
Exercise 1.2. (a) What is the flux ˆ to provide 1 photon/s inside a cubic volume V,
of edge L D 0:1 mm? (b) What is the classical intensity, or beam power P per unit
of area (W/cm2 ), for photons of wavelength D 1:23985 Å?
Answer (a): If I is the incident intensity perpendicular to a face of the cube, the flux
will be ˆ D I=L2 . Since L=c is the time for a photon to cross the volume, we will
have 1 photon/s inside the cube when I D c=L, which leads to ˆ D c=L3 D c=V D
3 1020 photons/m2 /s.
Answer (b): P D ˆ E D .3 1020 /.104 /.104 /.1:6 1019 / D 48 W/cm2 .
Exercise 1.3. Determine the total intensity Itot , scattered by a small cube-shaped
GaAs (gallium arsenide2 ) sample of 0.1 mm edge, fully placed in an X-ray beam
with cross section S0 D 0:50:5 mm2 and intensity I0 D 106 cps (cps D counts per
second), Fig. 1.3a. Neglect interference and diffraction phenomena, absorption, and
re-scattering.
Fig. 1.3 Samples (a) smaller and (b) larger than the cross section S0 , of the incident beam of
intensity I0 D ˆ S0
2
GaAs: cubic unit cell with 4 Ga (Z D 31), 4 As (Z D 33), and edge of 5.6534 Å
8 1 Fundamentals of X-Ray Physics
Answer:
106 256
Itot D ˆ V Th D .104 /3 6:6525 1029 D 377 cps:
.5 104 /2 .5:6534 1010 /3
ˆ: photon flux per second (D I0 =S0 ); : volumetric density of electrons (e =m3 );
V: sample volume.
Exercise 1.4. A plate-shaped GaAs sample with thickness T D 0:1 mm and area
larger than the cross section S0 of the X-ray beam of intensity I0 D 106 cps is placed
perpendicular to the incidence direction. (a) What is the value of Itot ? (b) A detector
of circular window with angular acceptance of D 20ı is positioned at 2 D 90ı ,
Fig. 1.3b. What are the detector readings, I and I , in the and polarizations?
Answer (a):
I0 256
Itot D S0 T Th D 106 .104 / 6:6525 1029 D 9425 cps:
S0 .5:6534 1010 /3
In polarization, the variation of hjPj2 i within the detector window must be taken
into account, otherwise the calculated intensity will be null. Hence,
3 Th 3 4 9 4
and I D I0 T D 9425 20 D 20 cps :
8 8 64 180
Whenever we represent the X-ray beam by a plane wave, e.g. (1.2), it is important
to have in mind that this representation is valid within a limited region of the space
of relative distances, whose dimensions are given in terms of coherence lengths.
1.1 Radiation–Electron (Free Electron) Elementary Interaction 9
Interference and diffraction phenomena occur within this region of coherence. That
is the importance in knowing the coherence properties of a given X-ray beam.
The longitudinal coherence length CL tells us how far along the beam propagation
direction two electrons can be so that it is still possible to obtain information on their
relative position from the interference of the scattered fields. The loss of longitudinal
coherence comes exclusively from the fact that there is no X-ray source with null
spectral width. Thus, to deduce the value of CL let’s take 1 and 2 as the minimum
p maximum wavelengths defining the spectral width D 2 1 around D
and
1 2 (geometric mean value). Starting from (1.2) of a plane wave frozen in time,
t D 0, we want to calculate the distance x so that
E0 eik1 x
D E0 eik2 x
E0 e˙i.!tkOy y/
D E0 e˙iŒ!t.kC k/Oy y
:
def 1
CT D yD : (1.16)
2 2ı
In Fig. 1.4, by using geometric construction of wave fronts we can see the formation
of a region of coherence with coherence lengths CL and CT .
10 1 Fundamentals of X-Ray Physics
Fig. 1.4 Region of coherence formed by plane waves with spectral width = D 0:02 and
angular divergence ı D 3ı ( 52:4 mrad), implying in CL D 25 and CT D 9:5 . Vector
scheme used for calculating CT , (1.16), is shown at the upper right corner
Exercise 1.5. A sealed tube with Cu target of effective size3 of 1:0 1:0 mm2 is
the X-ray source. (a) What are the longitudinal and transverse coherence lengths
of the K˛ radiation when it hits a sample at 50 cm from the target? Note: ignore the
intensity difference between lines K˛1 and K˛2 . (b) A monochromator crystal allows
angular decomposition of the tube spectrum. By taking 0.10 mrad as the monochro-
mator angular acceptance and 2.0 eV as the spectral width of the characteristic main
line, K˛1 , estimate how much more coherent is the monochromatic radiation.
Answer (a): The K˛ radiation is composed by two characteristic lines K˛1 and K˛2 ,
with wavelengths 1 D 1:540562 Å and 2 D 1:54439 Å, respectively. Therefore,
2 1 0:00383
D p D D 2:48 103 ;
1 2 1:54247
1 2 1:54247
CL D D D 3:11 102 Å .0:031 m/:
2 2 2:48 103
The angular divergence is basically determined by effective target size and
sample position, which leads to ı D 1:0=500 D 2:0 mrad, and a transverse
coherence length
1:54247
CT D D D 3:9 102 Å .0:039 m/:
2ı 2 0:0020
3
Target size from the point of view of the sample.
1.1 Radiation–Electron (Free Electron) Elementary Interaction 11
Answer (b): For line K˛1 with E D 2:0 eV, it follows from (1.1) that
E 2:0
D D D 2:5 104 ;
E 8048
increasing the longitudinal coherence length by a factor of 10, i.e.,
1
E 1:540562
CL D D D 3:1 103 Å .0:31 m/;
2 E 2 2:5 104
1:540562
CT D D 7:7 103 Å .0:77 m/;
2 0:00010
by a factor of 20 due to the reduction in the angular divergence of the monochro-
matic beam.
Section Summary
— X-ray incident wave:
— Photon energy:
2 „ c 12398:5
EŒeV D „ jkj c D
D ΁
0 R/
e˙i.!tk
ER .R; t/ D re P E0 R
8 2
Th D r
3 e
D 6:6525 1029 m2 D 0:66525 barn
— Coherence lengths:
2 E
CL D 2
D 2 E
.longitudinal/ and CT D 2ı
.transverse/
Fig. 1.5 Thomson scattering by a volumetric distribution of free electrons described with respect
to an arbitrary origin
jR rj is the distance between the electron and the observation point of the radiated
field—equivalent to the distance R in (1.8). The acceleration equation, (1.9), also
changes because the electron is no longer at r D 0, so
e e 0
zR.r; t0 / D E.r; t0 / D E0 e˙i.!t kr/ (1.18)
m m
where t0 D t jR rj=c. With this, it is relatively simple to see that for an arbitrary
origin the general form of (1.11) is
e˙i.!tkjRrjkr/
ER .R; t/ D re P E0 : (1.19)
jR rj
Another random document with
no related content on Scribd:
CHRISTOPHE