XRD Intro

Spreadsheet Applications for Materials Science
Introduction to X-ray Powder Diffraction

Introduction
X-ray powder diffraction is a powerful analytical technique which is widely used in many fields of
science and in many industries for applications ranging from basic research to routine quality
control. It is used to identify new compounds and crystalline structures, to identify unknown
materials in terms of its crystalline structure, and to look for deviations from the perfect structure
which may indicate the presence of impurities, strain, the size of the crystals and other fine-scale
structural defects.
The principle behind this technique relies on the constructive and destructive interference of x-rays
emitted from a sample that had been illuminated by a filtered and focused x-ray beam. If certain
conditions are met then the intensity of these x-rays will be strong. These conditions tell us about
the spacing between planes of atoms in the crystal structure as well as a host of other details.
This tutorial covers the principles of x-ray diffraction with an emphasis on understanding the basics.
It starts with the criteria that must be met in order for diffraction to occur, followed by the intensity
of the diffracted beams, then secondary issues which alter the diffraction pattern slightly, and finally
an example of how x-ray diffraction is used to study materials. When done the student should have
a good understanding of what is involved in producing a powder diffraction pattern, how to interpret
it, and will have a spreadsheet that can be used in laboratory work.
A Typical X-ray Powder Diffraction System
In many respects all powder diffractometers are alike. They all utilize an x-ray source that is aimed
Figure 1 A modern x-ray diffractometer. The x-ray source with its warning lights is located
on the left, the detector and its liquid nitrogen dewar are on the right, and the sample holder
is in the center.
Spreadsheet Applications for Materials Science
Mike Meier
October 13, 2004
at the sample, a detector that is also pointing at the

sample, and two of these three components move so
that a range of diffraction angles (22) is scanned.
Figure 1 shows a modern computer-controlled
diffractometer where the x-ray source (left, moves),
detector (right, moves), and a specimen holder
(center, does not move), are all enclosed in a cabinet
that protects the operator from exposure to x-rays.
The top of figure 2 shows the source in more detail,
including the warning lights, the $-filter that blocks
unwanted x-rays, and a pair of slits that control the
divergence of the incident beam. The second image
in figure 2 shows a liquid nitrogen cooled x-ray
detector which also has a pair of slits (under the
cover) that limits the angles from which x-ray can be
detected. The third image shows a sample in the
center of the goniometer. The x-ray source can be
seen in the background, aimed at the sample.
The principal dimensions and angles for this system
are shown in the bottom image in figure 2. In this
system the source and detector are located 250 mm
from the center of the goniometer (diffractometer
circle). The angle between the source and the
horizontal is called T and in this figure is shown at
10 degrees. The detector is also positioned at 2=10
degrees during an experiment both the source and
detector can scan angles from 2 to 70 degrees. The
sample is located in the center of this circle. Care is
taken to ensure that the sample is as close as possible
to this center, that it is not tilted, and that it is smooth
and flat.
A Typical X-ray Diffraction Analysis
During a typical experiment using the system shown
in the figures above, the sample position is fixed
while the angles of the source and detector scan a
specified range of angles, typically 20 to 90 degrees
22 for the routine analysis of metals and simple
compounds, and 10 to 60 degrees 22 for many
minerals. In this system the source and detector
angles are always equal, T=2, 22=T+2.
The scan rate, the rate at which 22 changes, is chosen
to provide the desired quality of results, slower scans
providing higher quality than faster, more
economical, scans. A quick preliminary scan may
2
Figure 2 A close-up look at an x-ray diffractometer.

Top soller slits, divergence and scatter slits and $filter, Second solid-state detector, Third sample and
x-ray tube, Bottom angles and dimensions.
Figure 3 Screen shot of Scintags DMSNT software. The top graph shows the raw data, the
center graph shows plots of the peaks found by the software, and the bottom graph shows the
results of the search-match procedure which found the pattern for quartz best matched the
data.
take only 5 minutes but the peaks may not be well defined and small peaks may be difficult to
distinguish from the background signal. The higher quality scans required for detailed analyses may
require 1 or more hours depending on the size and type of sample being analyzed.
Typical results from an x-ray diffraction analysis are shown in figure 3. The top graph shows the
raw data, plotted as the intensity of the diffracted x-ray beam as a function of the diffraction angle
22. The peaks indicate angles at which all of the conditions for x-ray diffraction have been met.
The middle graph shows which peaks the software found while the bottom graph shows a plot of a
diffraction pattern from a database of over 100,000 elements, alloys, and compounds. The software
searched this database in only a few seconds, comparing the positions and intensities of the peaks
in the measured pattern to those in the database, and found several matches. The pattern which was
the closest match, in this case quartz, is shown in this figure.
This analysis illustrates a common application of x-ray diffraction, identifying a substance in terms
of its crystalline structure. Many other types of analyses are also possible. Slight shifts of the peaks
may indicate the presence of impurities or stress. The shapes of the peaks may be able to tell us
about the size of the crystals and the intensities of the peaks can tell us about the concentration of
this material if it were a mixture.
Figure 4 Illustration of the reflection analogy of diffraction.
Geometry of Diffraction
Two criteria must be met before a peak in the
diffraction pattern can be obtained. The first
involves the geometry of diffraction in which the
combination of the wavelength of the incident x-ray,
the angle between the incident beam and the
diffracting plane, and the interplanar spacing of this
plane satisfy conditions that will produce
constructive interference, or at least not totally
destructive interference, of the diffracted beam.
Figure 4 illustrates the reflection analogy that is
often used to represent this criterion. Rays of the
incident beam are in phase when they reach the
sample. Some rays reflect off the first plane,
others off the second and other parallel planes, and
will reemerge from the sample. These rays will be in
phase if the incident angle and interplanar spacing
are such that the path difference 2A traveled by each
ray are equal to integral values of the wavelength.
The geometric requirements of diffraction are
summed up in Braggs law
(1)
where n is the order of diffraction, 8 is the
wavelength of the x-ray, d is the interplanar spacing
and 2 is the incident/diffracted angle.
Figure 5 Fraunhoffer diffraction through a series of
slits. The order of diffraction is determined by which
wave fronts form the diffracted beam.
The concept of order of diffraction is illustrated in figure 5. Order of diffraction refers to the wave
fronts that form the diffracted beam. Note that diffraction can occur at the same angle for 2nd order
diffraction from slits whose spacing is twice that of the slits that produce 1st order diffraction. In
crystals, the same conditions can be met for 1st order diffraction from (200) planes and 2nd order
diffraction from (100) planes. In general, the value of n is assumed to be 1 and peaks for the (100)
and (200) planes will be found at different angles.
Intensity of Diffraction
Satisfying the conditions defined by Braggs law does not guarantee that a diffracted beam will
result. There are a number of other factors that determine the actual intensity of this beam, but the
one that determines if a diffracted beam of any intensity at all will result is the structure factor. The
structure factor, which is discussed in more detail below, basically sums up the contribution that
each atom in the lattice makes to the diffracted beam. It turns out that the value of the structure
factor is 0 for all but a relatively few cases. Also the structure factor is independent of the size of
the lattice, and therefore the d-spacings.
Diffracted Intensity
The intensity of the diffracted beam is determined by a number of factors, including:
the intensity of the source radiation

the distance from the source
the area of the sample that is illuminated by x-rays
the density of the material
the combined contribution of each atom in the crystal to the diffracted intensity
geometric details of the instrument
the ability of the material to absorb x-rays.
Each of these factors are discussed below, and are represented in equation 2.
(2)
I0
m
c
8
A
R
v
|Fhkl|
p
2
e-2M
:
intensity of the incident radiation

mass of an electron
speed of light
wavelength of the incident radiation
cross-sectional area of the incident beam
diffractometer (goniometer) radius
volume of the unit cell
structure factor
multiplicity factor
diffraction angle
temperature factor (a function of 2)
linear absorption coefficient
Structure Factor
The structure factor, which describes the interaction of the incident radiation with every atom in the
unit cell, depicts a central aspect of the actual mechanism of diffraction in crystals. Briefly, as an
x-ray passes by an atom it excites the atom by disturbing the orbits of its electrons. As a result, each
atom emits x-rays of the same wavelength, but in all directions. If the time between the emission
from one atom and any other atom is just right then constructive interference of these rays will
occur. The structure factor sums the contributions of these two, plus all other atoms in the unit cell,
to the intensity of the diffracted beam.
The mathematical definition of the structure factor is a Fourier transform. For a given plane in the
crystal the structure factor is:
(3)
where h, k and l are the Miller indices of that plane, u, v, and w are the position indices of the atoms
and N is the number of atoms in the unit cell.
The atomic scattering factor fN represents the ability of the atom to scatter x-rays, relative to that of
a single electron, and increases with increasing atomic number (number of electrons around the
nucleus). It is dependent on the angle 2 as shown in appendix 3. The structure factor is similar in
the sense that it represents the amplitude of scattering by a unit cell relative to that of a single
electron.
Fourier transforms are often expressed in their trigonometric form
(4)
where
(5)
and
(6)
Fhkl is a complex number which can be difficult to work with so it is convenient to express it as the
absolute value |Fhkl| where
(7)
Multiplicity Factor
A typical powder sample consisting of 20 :m particles can contain several hundred thousand
particles. Assuming these particles are randomly oriented, the probability that any plane will be
oriented for Bragg diffraction is proportional to the total number of planes in its family. For the
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cubic system there are 6 (100) planes in the {100} family, 8 (111) planes in the {111} family, 12
(110) planes in the {110} family, and so on. Therefore it will be twice as likely to get diffraction
from members of {110} than {100}, for example, and the intensity of the diffracted beam will be
twice as strong for the {110}planes, assuming all other factors are equal. The multiplicity factor is
equal to the number of members in the family of planes. In some compounds, however, each
member of the family may not be structurally equivalent, and depends on the locations of the
different types of atoms on these planes.
Polarization
The interaction of the incident x-ray and the orbital electron results in the scattering of x-rays in all
directions. These intensity of scattering, however, is not equal in all directions. The reason for this
can be understood from an analysis of the interaction of the electric field of the x-ray beam and the
electric field of the electron. The intensity of the beam scattered at angle 2 is derived from an
analysis of the plane polarized components of the incident beam. The result is
(8)
where r is the distance from the electron. Since the terms to the left of the parentheses are constant
during an experiment they are usually ignored and only the term
(9)
known as the polarization factor, is used. This can be done because it is the relative intensities, not
the absolute intensities, that are of interest.
Lorentz Factor
Figure 4 depicts diffraction occurring only in the plane of the page. What this simple illustration
does not show is that it is also possible to satisfy Braggs condition by rotating the crystal so that
the diffracted rays come out of this plane, towards of away from the reader. In a powder or
polycrystalline sample there will be many crystals so oriented and the result is a cone of diffracted
rays rather than a single line. While this can make it easier to find the diffracted rays, it also effects
the intensity of x-rays at the detector. This is because, at a given distance from the sample, the cone
at higher diffraction angles has a larger diameter. Since all of the energy of diffraction is in this
cone, the larger cone will have a lower energy density which results in lower measured intensities.
This is a purely geometric phenomenon that is given by the Lorentz factor
(10)
In general, measured intensities at higher diffraction angles are lower than those at lower angles, in
part due to the Lorentz factor.
Temperature Factor
As temperature increases the thermal vibrations of the atoms also increases. As a result there is a
decrease in intensity because the atoms are no longer on mathematically perfect planes. Instead,
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atoms can be thought of as lying in planar zones whose thickness varies with temperature and the
materials elastic constants, which in turn are related to the melting point. This effect is also related
to the d-spacing and is more pronounced for smaller values of d. The temperature factor
(11)
is therefore also a function of 2 since smaller values of d are related to higher values of 2.
Absorption Factor
Both the incident and diffracted x-rays are absorbed by the sample, resulting in a lower intensity of
the diffracted beam. The absorption factor for a flat specimen, where the incident and diffracted
angles are equal, is given by 1/2:.
The value of the linear absorption coefficient : can be as high as a few tens of cm-1 to several
thousand for typical solids, as shown in figure 6. This can have a pronounced effect on measured
intensities. For example, in a system that utilizes a copper x-ray source and where maximum
intensities for quartz are around 15,000 counts per second, the maximum intensity for iron oxide
(Fe2O3, hematite) is only a few hundred counts per second. Much of this is due to the very high
linear absorption coefficient of hematite.
3000
2,787
Liner Absorption Coefficient, 1/cm
2500
2000
1500
1,274
1000
500
115
0
Hematite
Quartz
161
130
Corundum
MgO
19
Iron
Graphite
Figure 6 Linear absorption coefficients for selected materials and for Cu-k" x-rays. Note the very high
absorption coefficients for iron and iron oxide.
The absorption of x-rays has two other important effects on the diffraction pattern. The first is the
depth of penetration and this may become a factor in the analysis of thin films. The second is that
since diffraction occurs at and below the surface of the sample the sample will in effect be below
the center of the goniometer. The resulting error is similar to sample displacement which causes
peak positions to shift slightly, typically a few hundredths of a degree 22. This may not seem like
much, but the target 22 accuracy for owners of many diffractometers is only 0.01 degrees 22.
Spreadsheet Exercises
The following exercises help you explore the principles of x-ray diffraction by performing
calculations using the equations presented above. The exercises below start out with relatively
simple problems. For these, step-by-step instructions and screen shots of the completed exercise are
also given to help one get a good start in building well-organized and readable spreadsheets. Both
of these elements, organization and readability, are as important in these exercises as they are in any
laboratory report. Several of these are used by later exercises and projects.
1. Diffraction Angle - d-spacing Conversions
Powder diffraction data is usually published as the intensity of peaks for specific d-spacings, rather
than the diffraction angle 22. The reason for this is that not everyone uses the same x-ray source,
and converting from the published d-spacing to a diffraction angle using the wavelength of the x-ray
used on ones diffractometer is easier than converting from an original diffraction angle, to the dspacing, to the final diffraction angle. In this exercise you will convert the d-spacings given in
published work to the 22 positions expected on a diffractometer that uses different x-ray sources.
Note Figure 7 shows a screen shot of the spreadsheet created for this exercise. Note
how it was laid out so that it is easy to use and easy for someone else to understand how
the calculations were done.
Set up a spreadsheet using the recommended format, including the header, sections for
physical constants and conversion factors, as appropriate.
Set up cells (label, value, and units) where you can enter the name of the material, type of
structure, and the wavelength of the x-ray source.
Create a table where the Miller indices, d-spacings, and intensities from the diffraction data
can be entered. Make sure this table can hold data for up to 21 peaks.
Enter the wavelength for the x-ray source you are interested in, then enter the diffraction data
for iron (See appendix 1).
In the last column of this table calculate the diffraction angles.
This spreadsheet provides a good foundation for performing additional useful calculations,
such as the value of s=sin(2)/8 that is widely used in x-ray diffraction calculations.
Experiment with different wavelengths and diffraction patterns. How much does changing the
wavelength change the positions of the peaks? Consider the peaks at high and low angles
when answering this question. Note the range of angles of the peaks from the other materials
listed in appendix 1. If you were planning to perform diffraction measurements on similar
types of materials, what range of angles would you need to scan?
Report Write a brief 1-2 page report describing what you have learned and how this spreadsheet
can be used in other diffraction and crystallography exercises. Include a printout of your
spreadsheet, scaled to fit on one or two pages.
9
Figure 7 This screen shot of exercise 1 shows how even simple spreadsheets benefit greatly from being well-organized
and annotated. It will be easy to modify and expand this spreadsheet and for the reader to understand it.
2. Interplanar Spacings for Any Crystal System

X-ray diffraction allows one to measure the interplanar spacings of any crystalline structure. In this
exercise you will build a spreadsheet that can be used to calculate the interplanar spacing for any
plane in any crystal system. The exercise will start with the cubic system, the simplest case, but will
then be generalized for use with any crystal system. This spreadsheet will be very useful in other
exercises and in your own x-ray diffraction work.
Note Figure 8 shows a screen shot of the spreadsheet created for this exercise. Note
how by performing the calculations using a series of tables one can more easily tackle
complex calculations or build on previous calculations. This technique is recommended
for many of the exercises in this module.
Set up a spreadsheet using the recommended format, including the header, sections for
physical constants and conversion factors as appropriate.
Set up a simple table where the lattice constants for crystal structures can be entered. Include
the unit cell dimensions, angles, and units. Also, include entries for the name of the material
and/or its crystal system. Finally, enter the lattice parameters for a typical cubic structure.
10
Set up a second table where the Miller indices for at least 9 planes can be entered in separate
columns. The individual Miller indices should be listed vertically. Enter the Miller indices
of members of the {100}, {110}, and {111} planes.
Add one more row to the second table and in it calculate the d-spacing for each plane. Use the
equation for d-spacings in the cubic system (appendix 2).
Examine the results to make sure they are correct. Experiment with the lattice parameters and
Miller indices.
Replace the equation for the d-spacing for the cubic system with that for any crystal system
(appendix 2). This will require additional rows in table 1 for intermediate results such as S11,
S22, unit cell volume, etc.
Density measurements are often used as a way to verify the results of structure determination
measurements. Calculate the density for this structure and compare it to values listing in your
data books, periodic table, or other sources.
Examine the results to make sure they are correct. You should be able to repeat the earlier
calculations for the cubic system. Experiment with the lattice parameters and Miller indices.
Now test your spreadsheet with orthorhombic and tetragonal systems.
3. Bragg Diffraction Angles
Braggs law provides a simple relationship between the wavelength of the x-ray, the d-spacing, and
the diffraction angle. A typical diffraction pattern will contain peaks for many planes and even for
different x-rays when the source radiation is not adequately filtered.
Continuing with the spreadsheet from the previous exercise, set up a third table for calculating
the diffraction angle 22 for each plane in table 2 and for several wavelengths. The
wavelengths should be entered in the first column and the diffraction angles calculated in the
same columns as the d-spacings in table 2.
Examine the effect of the wavelengths on the diffraction angles. For instance, chromium
characteristic radiation is used in systems designed to measure residual stresses in steels. How
do the angles for low and high indices (h2+k2+l2) planes change when compared to systems
that use copper x-ray sources?
Experiment with the Miller indices to see how the diffraction angles change. For example, for
cubic systems, are the diffraction angles for the (100), (010) and (001) planes the same? Is the
diffraction angle for the (400) plane four times larger than that for the (100) plane?
11
Figure 8 This screen shot montage shows how the calculations were performed using a series of simple tables. Using
this technique can make it possible to perform complex calculations and a spreadsheet that is easy to read and
understand.
Suggestion try using your spreadsheets string-handling functions to generate a string

of the form (hkl) where h, k and l are values in the cells of your spreadsheet. Use the
@string function to convert the values to strings and use the concatenate operator & to
join them into a single string and to wrap them in the parentheses. This skill will be
useful in later exercises.
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4. Structure Factor
The structure factor is the central term in equation 2 and the only term which can have a value of
zero. Calculating it involves summing the contributions of each atom in the lattice and arriving at
a single number that represents the scattering ability of the structure. The procedure is not
complicated, but it does require several separate steps calculating a (see equation 4), then b and
then |F|2, and repeating this procedure for each plane. (Unfortunately the Fourier routines available
in many spreadsheets cannot be used here.) In this exercise we concentrate on calculating the
structure factor for a number of planes and for any structure. The relationship between the reflection
rules and the structure factor will then be explored.
Note This spreadsheet references cells in the previous exercises spreadsheet.
Note This spreadsheet can be expanded to included any number of atoms and planes.
It will also be very useful in later exercises.
Note The instructions given below describe each calculation that needs to be
performed as well as how to build the spreadsheet. Unlike the first two exercises,
however, a screen shot is not provided. The lessons learned during the previous
exercises, where you built an orderly spreadsheet that performs fairly complicated
calculations, will be important here.
Hint One of the lessons of the previous, and this, exercise, is that it is always a good
idea to break up a complicated equation into smaller parts and then combine these parts
to get the final result.
Set up a new notebook sheet (spreadsheet) in the same notebook used in exercises 2 and 3.
Again, use the recommended format which includes a header and sections for physical
constants and conversion factors, as appropriate.
Copy table 1 from the previous exercise. This table will be used to define the dimensions of
the unit cell. Enter the lattice parameters for a simple cubic structure such as bcc-iron or fccaluminum.
Create a table that lists, horizontally, data for up to 10 atoms present in the unit cell. The data
required for each atom, listed vertically, are the name and/or symbol, the atomic weight, the
position indices u,v,w, and the empirical constants that define the sin(2)/8-dependence of the
atomic scattering factor (appendix 3). Finally, in the last row, enter a 0 or 1 to indicate that
the atom defined in each column is indeed in this structure.
Calculate the density of the unit cell and compare it to published results, such as a periodic
table of the elements, or the value listed with the PDF data in appendix 1.
In a second table (This table will contain the principal results.) list, in three columns, the three
Miller indices of 9 or more planes. Enter the indices for common low and high indices planes,
from (100) to (444), for example. In the next 4 columns calculate h2+k2+l2, d-spacings, and
diffraction angles (22) for these planes, as well as the quantity sin(2)/8. Add empty columns
that will eventually contain the sums of a and b (equations 4-7) and the structure factor |F|2.
13
Create another table and calculate 2B(ku+kv+lw) for each atom listed in table 1 and each plane
listed in table 2. (With this table we are simply splitting up a complicated equation into
smaller parts.)
In the next table calculate the atomic scattering factor for each atom and each plane. Use the
equation given in appendix 3 and multiply it by the value in atoms-data table that indicates the
presence or absence of the atom in the lattice.
In the next two tables calculate the real and imaginary terms in the structure factor, a, and b,
for each plane listed in table 2.
Returning to table 2, sum up the values of a and b for each plane and calculate the structure
factor |F|2.
Examine the results. Experiment with other simple fcc and bcc structures to see if the structure
factor agrees with the well known reflection rules for these structures. Compare the diffraction
angles with those in the PDF database, if available. They should match those in the PDF file
(appendix 1) to better than 0.01 degrees 22.
Suggestion Your spreadsheets logical functions can help make the interpretation of
the structure factor in terms of reflection rules easier. For example, the @ISODD and
@ISEVEN functions, coupled with the #AND# and #OR# operators, can be used to
indicate if the Miller indices for cases where the structure factor is greater than 0 are
all even, all odd, or unmixed.
Experiment with other structures, such as diamond-cubic, halite (NaCl), and others to see if
you can find other reflection rules.
Does your spreadsheet agree with the reflection rules for bcc and fcc structures?
This spreadsheet performed calculations for a handful of planes and for unit cells that have up
to 10 atoms. How easy would it be to expand this spreadsheet to handle unit cells with 40
atoms and for calculations of 100 planes?
How many members are there in the {100}? {111}? If you wanted to calculate the structure
factor for all planes whose indices are 0 and or n, i.e., (-n -n -n) through (n n n), how many
planes would you be dealing with when n=1 and when n=4?
5. Lorentz-Polarization Factor
The Lorentz-Polarization factor combines the effects of the interaction of x-rays with orbital
electrons and the geometry of the diffractometer on the intensity of the diffracted beam. In this
exercise this factor will be plotted so that one can see how much it can change the intensity and at
14
which diffraction angles it has its greatest and least influence.
Set up a spreadsheet using the recommended format, including the header and sections for
physical constants and conversion factors as appropriate.
Perform all of the calculations in a single table which shows the polarization factor, the
Lorentz factor and the Lorentz-Polarization factors for 22 from 0 to 180 degrees.
Plot the results to make it easier to see the trends in these factors.
Examine the results. Where do the minimum and maximum values for each factor occur?
Which factor has the stronger influence on the intensity of the diffracted beam? How would
you describe the combined effect of the Lorentz and Polarization factors?
6. Diffracted Peak Intensities
The previous exercises explored various aspects of the geometry and intensity of x-ray diffraction.
In this exercise these factors are brought together to calculate the intensities of diffracted beams.
It will utilize the spreadsheets created in the previous exercises and will be useful in later exercises.
Hint This exercise will reference cells from the previous exercises. The tables you set
up here will follow the pattern set in those exercises.
Set up a new notebook sheet (spreadsheet) using the recommended format, including the
header, sections for physical constants and conversion factors as appropriate.
Go back to the spreadsheet from the second exercise and add new specimen parameters
name, mineral name, and chemistry. Set up an identical parameters section on this spreadsheet
and reference the data in the cells from the second exercise. Add two more entries in this
specimen parameters section for the surface area of the specimen and the linear absorption
coefficient. (Assume an initial value of :=10 cm-1.)
Create a second parameters section for two additional instrumental parameters the intensity
of the incident radiation and the goniometer radius. Assume a value of 1x109 for the intensity
(arbitrary units) and 250 mm for the goniometer radius. To also display the wavelength of the
x-ray source here reference the appropriate cell from the second exercise.
Convert all of these sample and instrumental parameters to a common set of units, such as
nanometers.
In the next table display the planes, d-spacings, angles and structure factors calculated in the
previous spreadsheet exercises. Do not copy these values from the previous spreadsheet.
Instead, enter their cell addresses.
15
Add another column to this table and calculate the Lorentz-polarization factor.
Add another column and enter the multiplicity factors.
Finally, calculate the intensity of the diffracted beam followed by the relative intensities.
Compare the calculated intensities to those in the PDF database (see appendix 1). The
agreement should be within a few percent.
Experiment with other structures, including diamond, halite, and others. Appendix 4 lists the
unit cell dimensions and atom positions for several common structures. You may wish to
change or add new planes to your spreadsheet. If you do, dont forget to update the
multiplicity factors.
Does your spreadsheet do a satisfactory job of calculating a diffraction pattern? Is it laid out
in such a way that it is easy to understand and easy to use? What would you do to improve it?
How can this spreadsheet be used when performing x-ray diffraction experiments?
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Spreadsheet Projects
The above exercises explored a number of aspects of x-ray powder diffraction and resulted in a
spreadsheet that can be used to calculate to all or part of diffraction patterns for any crystalline
material. The following projects extends this by looking into other aspects of x-ray diffraction,
calculating a more realistic looking diffraction pattern, comparing this pattern to measured
experimental patterns, and finally analyzing experimental data to see if it is possible to identify an
unknown substance given only the diffraction pattern.
1. K"1 - k"2 Peak Splitting
Consider the possibility that filtering the x-rays used in x-ray diffraction does not quite produce
monochromatic radiation. While many systems can effectively filter the k$ and other parasitic
radiations (i.e., W-L" radiation), the wavelength for k"2 radiation is so close to that of k"1 that it is
not filters and as a result both will produce peaks, slightly offset, in the diffraction pattern. The k"2
peaks must be removed during post-processing of the data, but to do this one must know where they
are. In many cases the peaks may overlap, especially at low 22, while at higher angles the peaks
will separate completely. This exercise looks at this peak splitting and asks you to calculate this
peak splitting ()22) as a function of 22.
Set up a spreadsheet using the recommended format, and calculate and plot )22 as a function of 22
(2 to 140 degrees) for the case of Cu-k"1 and Cu-k"2 radiation. Note the degree of peak splitting
expected at low and high angles. What does your plot illustrate regarding the interpretation of
diffraction patterns? How does all this change if a different x-ray source had been used?
2. Fixed Slits Intensity Corrections
A diffractometers divergence and receiving slits limit the spread (divergence) of the incident beam
that illuminates the sample and the angle of acceptance of x-rays reaching the detector. (See figure
2.) On many diffractometers the slit sizes are fixed, meaning that as 22 increases during a scan the
area of the sample illuminated decreases. This will lead to a predictable decrease in peak intensity
in the diffraction pattern. This is a relatively simple geometric problem that can be solved and then
added to the corrections made to experimental diffraction patterns.
Calculate and plot the area of the sample illuminated by x-rays in a system which uses fixed slit
geometry. The diffractometer has a 250 mm goniometer radius, the divergence angle is 2 degrees,
the x-ray beam is 12 mm wide, and the sample measures 30 mm x 30 mm.
Hint this spreadsheet will require the use of logical functions to correctly calculate the
length of the beam when, at low angles, is longer than the sample.
Apply these findings to the intensity of peaks in exercise 6. Does this have a significant effect on
the calculated intensities? What is the lowest angle for which all of the incident beam is on the
sample?
17
3. Overlay the Measured and Calculated Diffraction Patterns
In a previous exercise the intensities of selected peaks were calculated and found to be reasonably
close to the intensities listed in the PDF files. It would be interesting to see how closely these
calculations agree with actual measured diffraction patterns. In this exercise you will import data
from an experiment and plot it together with results from a calculated pattern.
Import the data in the file Quartz.txt into this spreadsheet and plot the diffraction pattern. This raw
diffraction data contains artifacts which are normally removed before further analyses are
performed. One of these artifacts is the background level which can be seen as the intensity in areas
where there are no peaks. Remove this background by simply subtracting a constant intensity value
from each data point.
Go back to the spreadsheets built during previous exercises, enter the unit cell data for quartz, and
calculate the positions and intensities of the peaks in quartzs diffraction pattern. Add this data to
this spreadsheet and to the plot, but do so in such a way that the calculated pattern is represented by
thin vertical lines.
How well do the measured and calculated patterns agree? Are all of the peaks accounted for in the
calculated pattern? Is this an effective way to represent the agreement between measured and
calculated patterns?
While the calculated and measured patterns are not expected to fit perfectly, the agreement between
them should be good considering the simplicity of the calculations. Many factors have not been
considered, such as the numerous instrumental parameters that produce systematic errors, and the
counting statistics that are responsible for what looks like noise in the measured pattern. While
these factors will be responsible for a number of minor errors, they should not detract from the
overall agreement of the calculated and measured patterns.
Report Write a brief 1-2 page report describing what you have learned about the effectiveness of
your computer model and how well it agrees with the measured diffraction pattern. Note the
principal differences and explain the more prominent ones. Copy/paste your plots into this report
and attach a printout of your spreadsheet, scaled to fit on one or two pages.
4. Calculating a More Realistic Looking Diffraction Pattern
This project will make the calculated diffraction patterns look more realistic by adding width and
shape to the peaks. Using the results from the previous exercises or the PDF files listed in appendix
1, calculate the diffraction pattern from 20 to 90 degrees 22 using a step size of 0.02 degrees 22.
Use the Cauchy profile to define the shape of each peak. The intensity of a peaks having the Cauchy
profile is given by
(12)
18
where F is the width of the peak and 2B is the Bragg angle. Peak width is a function of 22 and, for
the purposes of this exercise, is given by the expression F=50-0.37@22B.
Hint Calculate and plot the intensity for each peak using equation 13 then add the
intensities of all peaks to get the total intensity and plot the diffraction pattern.
Hint This spreadsheet will be rather large, up to 4000+ rows long and 25 columns
wide, but this will be easy to build since in involves mostly copying one column 21 times.
Your computer might start taking longer to recalculate this spreadsheet, which is
normal. It helps to wait until the tables are done before adding the graphs.
How does this diffraction pattern compare to the measured pattern imported and plotted in the
previous exercise? Add the experimental data to this plot to see how good the agreement is. Plot
the difference in intensities against 22 to illustrate this. Try using different x-axis scaling settings
to get better views of sections of the diffraction pattern. Experiment with the peak width parameters
to get a better fit or to see what the pattern might look like if larger slits had been used (lower 22
resolution).
5. Multiple Peaks from Unfiltered X-rays
In most calculations Braggs law the wavelength is a single number, such as 0.154056 nm for the
k"1 characteristic radiation of copper. In practice, it is not possible to obtain such highly
monochromatic radiation. Even with filtering, other characteristic radiation plus a portion of the
continuous spectrum, will contribute to the diffraction pattern. In this exercise you will calculate
the (101) peaks in the diffraction pattern for quartz for all characteristic radiations that may be
present in a real experiment. The results will demonstrate what happens when x-rays are not
sufficiently filtered and will help in later exercises that involve real diffraction patterns.
Calculate and plot the (101) peaks in the diffraction pattern of quartz using the source radiations
listed in the table below. In the plot show each of the four peaks as well as the sum. These
calculations should span a 22 range from 23 to 27 degrees and use a step size of 0.02 degrees 22.
Use the Cauchy profile for each peak
Characteristic
Radiation
Relative Intensity
(%)
Cu- k"1
100
Cu-k"2
45
Cu-k$
30
W-L"
10
19
Can you see how one Bragg reflection can result in four, or more, peaks in a diffraction pattern?
Would you be able to recognize these peaks in real diffraction patterns? Experiment with the peak
width formula to see what happens when the peaks become thinner or broader.
Why would tungsten radiation be present in a system which uses a copper x-ray source? (Hint, the
intensity of the tungsten peak increases as the x-ray tube ages.)
6. Five-Fingers of Quartz
An interesting feature in the diffraction pattern for quartz is called the five-fingers of quartz. This
feature consists of five closely spaced peaks which instrument manufacturers often use to
demonstrate the 22 resolution capabilities of their diffractometer. This feature is also curious in that
five peaks were produced by three Bragg reflections. In this exercise you will investigate this
feature and in the process learn more about an important aspect of x-ray diffraction.
Refer to the PDF data in appendix 1 and/or use the spreadsheet from previous exercises, to find the
peak positions and relative intensities for the (212), (203) and (301) peaks of quartz for Cu-k"1 and
Cu-k"2 radiation. Calculate and plot the diffraction pattern over a 22 range from 67 to 69 degrees
using a step size of 0.02 degrees 22. Use the Cauchy profile for each peak. (See the previous
exercise.) The plot should show the profile for each peak as well as the sum of all peaks.
It should now be clear why there are only five peaks, not three, and not six, in this region of the
diffraction pattern. What lesson does this teach that will be important when planning diffraction
measurements and analyzing the results?
Report Write a brief 1-2 page report describing what you have learned about the five fingers of
quartz and how this may apply to future diffraction work. Copy/paste your plots into this report and
include a printout of your spreadsheet, scaled to fit on one or two pages.
7. Identifying Unknown Materials
The most common application of x-ray diffraction is identifying materials in terms of their
crystalline structure. While the procedures employed often utilize the search-match capabilities of
a computerized database, simple patterns can be analyzed manually. During this analysis one can
determine the Miller indices of each peak, the lattice parameters, and finally the crystal structure.
With the lattice parameter and crystal structure is can be relatively easy to identify the unknown
material. In this exercise you will import data from three x-ray diffraction scans, locate and
determine the peak positions, and then analyze these results to identify the material.
Import and plot the first data file (Unknown1.txt) into this spreadsheet. Determine the maximum
intensity in the pattern and scale the data so that the highest peak is the 100% relative intensity peak.
Locate each peak and note the 22 position. Compile this data in a table and analyze it to determine
the indices for each peak, the crystal structure, and the lattice parameters. Search your text books,
data books, and periodic table to find a match, then repeat this procedure for the remaining two data
20
files, Unknown2.txt and Unknown3.txt.

Hint The three data files used in this project are all for pure elements which have cubic
crystal structures.
You should have been able to identify all three materials in terms of their crystal structure and lattice
parameters. This exercise worked because the reflection rules were easy to identify. In lower
symmetry and more complicated structures this task can be very difficult.
can be used in your laboratory work. Include a printout of your spreadsheet, scaled to fit on one or
two pages.
8. X-ray Diffraction of Non-crystalline Materials
Everything in this module so far has dealt with crystalline materials. But what do the diffraction
patterns for non-crystalline materials look like? Do they have sharply defined peaks like the patterns
for crystalline materials do? Are the no peaks at all since there are no clearly defined planes, and
therefore no characteristics interplanar spacings? Import and plot the file GC.txt to find the answer.
21
Appendix 1. Diffraction Data from Selected PDF Files

The International Centre for Diffraction Data has been collecting, evaluating, and publishing data
from powder diffraction measurements for over 40 years. The database they have put together,
called the Powder Diffraction File (PDF), currently contains over 120,000 entries for elements,
metals, ceramics, polymers, pharmaceuticals, minerals, virtually every known crystalline material,
natural and synthetic. Most entries are from diffraction experiments but recently it has also included
calculated patterns.
The data offered in this appendix are from several of ICDDs PDF files. Only the data pertinent to
the exercises in this module are included here. Only peaks whose relative intensity is 1% or greater
and a total of up to 18 peaks are listed. The original PDF files also contain fields describing the
quality and source of the data, additional crystallographic information, comments on the
measurements and preparation of the sample, color, and other data.
PDF # 04-0831
Name: Zinc
Crystal System: Hexagonal
Lattice Parameters:
Density:
a=0.2665 nm
b=
c=0.4947 nm
"=
$=
(=
7.136 g/cm3
Diffraction Data
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.2473
53
(002)
0.11729
23
(112)
0.09064
11
(114)
0.2308
40
(100)
0.11538
(200)
0.08722
(210)
0.2091
100
(101)
0.11236
17
(201)
0.08589
(211)
0.1687
28
(102)
0.10901
(104)
0.08437
(204)
0.13420
25
(103)
0.10456
(202)
0.08245
(006)
0.13320
21
(110)
0.09454
(203)
0.08225
(212)
0.12370
(004)
0.09093
(105)
22
PDF # 44-1294
Name: Titanium
Lattice Parameters:
Density:
a=0.29505 nm
b=
c=0.46826 nm
"=
$=
(=
4.506 g/cm3
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.2555
25
(100)
0.12776
(200)
0.09886
(203)
0.2341
30
(002)
0.12481
(112)
0.09658
(210)
0.2243
100
(101)
0.12324
(201)
0.09459
(211)
0.17262
13
(102)
0.11707
(004)
0.09170
(114)
0.14753
11
(110)
0.11215
(202)
0.08928
(212)
0.13320
11
(103)
0.10643
(104)
PDF # 06-0696
Name: Iron
Crystal System: Cubic
Lattice Parameters:
Density:
a=0.28664 nm
b=
c=
"=
$=
(=
7.875 g/cm3
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.20268
100
(110)
0.11702
30
(211)
0.09064
12
(310)
0.14332
20
(200)
0.10134
10
(220)
0.08275
(222)
23
PDF # 06-0675
Name: Carbon (Diamond)
Lattice Parameters:
Density:
a=0.35667 nm
b=
c=
"=
$=
(=
3.517 g/cm3
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.206
100
(111)
0.10754
16
(311)
0.08182
16
(331)
0.1261
25
(220)
0.08916
(400)
PDF # 05-0628
Name: Soduim Chloride (NaCl, Halite)
Lattice Parameters:
Density:
a=0.56402 nm
b=
c=
"=
$=
(=
2.163 g/cm3
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.326
13
(111)
0.1294
(331)
0.09491
(600)
0.2821
100
(200)
0.1261
11
(420)
0.08917
(620)
0.1994
55
(220)
0.1151
(422)
0.08601
(533)
0.1701
(311)
0.1085
(511)
0.08503
(622)
0.1628
15
(222)
0.09969
(440)
0.08141
(444)
0.1410
(400)
0.09533
(531)
24
PDF # 46-1045
Name: Silicon Oxide (SiO2, Quartz)
Lattice Parameters:
Density:
a=0.491344 nm
b=
c= 0.540524 nm
"=
$=
(=
2.649 g/cm3
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.42549
16
(100)
0.18179
13
(112)
0.13718
(301)
0.33434
100
(101)
0.16717
(202)
0.12879
(104)
0.24568
(110)
0.16591
(103)
0.12559
(302)
0.22814
(102)
0.15415
(211)
0.12283
(220)
0.22361
(111)
0.14528
(113)
0.11998
(213)
0.21277
(200)
0.13821
(212)
0.11839
(114)
0.19798
(201)
0.13749
(203)
0.11801
(310)
PDF # 46-1212
Name: Aluminum Oxide (Al2O3, Corundum)
Crystal System: Rhombohedral
Lattice Parameters:
Density:
a=0.47587 nm
b=
c=1.29929 nm
"=
$=
(=
3.987 g/cm3
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.34797
45
(012)
0.16015
89
(116)
0.12755
(208)
0.25508
100
(104)
0.15466
(211)
0.12391
29
(1 0 10)
0.23794
21
(110)
0.15150
(122)
0.12343
12
(119)
0.21654
(006)
0.15110
14
(016)
0.11931
(217)
0.20853
66
(113)
0.14045
23
(214)
0.11897
(220)
0.19643
(202)
0.13737
27
(300)
0.11600
(306)
0.17400
34
(024)
0.13359
(125)
0.11472
(223)
25
PDF # 21-1272
Name: Titanium Oxide (TiO2, Anatase)
Crystal System: Tetragonal
Lattice Parameters:
Density:
a=0.37852 nm
b=
c= 0.95139 nm
"=
$=
(=
3.893 g/cm3
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.352
100
(101)
0.14930
(213)
0.11894
<2
(008)
0.2431
10
(103)
0.14808
14
(204)
0.11725
(303)
0.2378
20
(004)
0.13641
(116)
0.11664
(224)
0.2332
10
(112)
0.13378
(220)
0.11608
(312)
0.18920
35
(200)
0.12795
<2
(107)
0.10600
(217)
0.16999
20
(105)
0.12649
10
(215)
0.10517
(305)
0.16665
20
(211)
0.12509
(301)
0.10436
(321)
PDF # 21-1276
Name: Titanium Oxide (TiO2, Rutile)
Crystal System: Tetragonal
Lattice Parameters:
Density:
a=0.45933 nm
b=
c=0.29592 nm
"=
$=
(=
4.250 g/cm3
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
d, nm
Relative
Intensity
(hkl)
0.3247
100
(110)
0.14797
10
(002)
0.12006
(212)
0.2487
50
(101
0.14528
10
(310)
0.11702
(321)
0.2297
(200)
0.14243
(221)
0.11483
(400)
0.2188
25
(111)
0.13598
20
(301)
0.11143
(410)
0.20540
10
(210)
0.13465
12
(112)
0.10936
(222)
0.16874
60
(211)
0.13041
(311)
0.10827
(330)
0.16237
20
(220)
0.12441
(202)
0.10425
(411)
26
Appendix 2. Useful Equations

Interplanar Spacing
Cubic:
Triclinic:
Unit Cell Volume

Cubic:
Triclinic:
27
Appendix 3. Atomic Scattering Factors

The atomic scattering factor is a function of the number of electrons orbiting the nucleus and and
decreases with the value of s which is given by
For the purposes of this module the s-dependence is represented by the equation
in which the empirical parameters A0 through A5 were determined by fitting the values listed in
Appendix 10 of B.D. Cullitys book Elements of X-ray Diffraction (Addison -Wesley, Reading,
MA, 1967). The table on the following page lists the values of these parameters and the figure
below shows the trends and the fit of this equation for selected elements.
Figure 9 Atomic scattering factors for selected elements.
28
Element
B+3
B
C
O-2
Na+
Mg+2
Mg
Al+3
Al
Si+4
Si
ClK+
Ti+4
Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn
Ga
Ge
As
Zr
Mo
Ag
Sn
La
W
Pt
Au
Pb
Bi
U
Pu
A0
1.50
5.10
6.30
10.00
10.00
10.00
12.00
10.00
13.00
10.00
14.00
19.27
18.30
20.00
22.00
23.00
24.00
25.00
26.00
27.00
28.00
29.00
30.00
31.00
32.00
33.00
40.00
42.00
47.00
50.00
57.00
74.00
78.00
79.00
82.00
83.00
92.00
94.00
A1
-0.150
1.45
1.50
2.10
0.00
0.00
0.00
0.00
0.00
0.00
0.00
2.00
2.40
2.50
2.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
3.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
A2
1.10
0.00
1.00
5.00
3.60
4.10
4.30
4.95
4.60
5.50
5.60
1.89
8.50
8.00
7.30
7.50
7.60
8.00
8.10
8.10
8.20
8.30
8.40
8.60
9.00
9.40
14.00
16.40
19.40
21.00
25.00
34.00
37.00
38.00
40.00
42.00
45.00
46.00
A3
0.25
1.00
1.00
0.90
1.30
1.25
1.25
1.15
1.40
1.10
1.25
2.93
1.70
1.90
2.50
2.80
3.00
3.10
3.40
3.50
3.75
3.80
3.90
4.30
4.40
4.50
5.10
4.80
5.00
5.50
6.00
7.80
7.90
8.00
8.00
8.20
9.30
9.40
29
A4
0.70
0.70
0.90
1.26
1.60
1.80
1.80
2.00
2.00
2.30
2.30
3.35
4.20
5.05
4.60
4.90
5.10
5.40
5.70
5.70
6.30
6.60
6.90
7.30
7.60
7.90
10.20
10.90
12.70
13.70
16.40
24.00
25.00
25.10
26.70
27.20
31.00
32.00
A5
0.11
0.15
0.14
0.10
0.20
0.35
0.20
0.25
0.30
0.30
0.35
0.67
0.50
0.55
0.60
0.65
0.72
0.75
0.80
0.80
0.95
0.98
0.90
0.95
1.00
1.05
1.40
1.40
1.60
1.80
2.00
2.20
2.40
2.45
2.60
2.65
2.90
3.00
Mean Error
0.02
0.03
0.03
0.07
0.03
0.01
0.04
0.00
0.04
0.00
0.05
0.01
0.03
0.02
0.04
0.04
0.03
0.03
0.04
0.04
0.03
0.03
0.05
0.04
0.03
0.03
0.02
0.02
0.02
0.02
0.01
0.02
0.01
0.01
0.01
0.01
0.01
0.01
Appendix 4. Unit Cell Parameters for Selected Materials

Unit Cell Parameters for Quartz
System: Hexagonal
Density: 2.649 Mg/m3
a=0.491344 nm
"=90 degrees
b=0.491344 nm
$=90 degrees
c=0.540524 nm
(=120 degrees
Atoms in the Unit Cell
Element
Si+4
0.46987
0.6667
Si+4
0.46987
0.3333
Si+4
0.53013
0.53013
O-2
0.4141
0.2681
0.7855
O-2
0.73190
0.14600
0.45217
O-2
0.85400
0.58590
0.11883
O-2
0.2681
0.4141
0.21450
O-2
0.14600
0.73190
0.54783
O-2
0.58590
0.85400
0.88117
30
Unit Cell Parameters for Corundum

(Al2O3)
System: Rhombohedral
a=0.47587 nm
"=90 degrees
b=0.47587 nm
$=90 degrees
c=1.29929 nm
(=120 degrees
Element
Al+3
0.35500
Al+3
0.64500
Al+3
0.85500
Al+3
0.14500
Al+3
0.33333
0.66667
0.02167
Al+3
0.33333
0.66667
0.52174
Al+3
0.33333
0.66667
0.31167
Al+3
0.33333
0.66667
0.81167
Al+3
0.66667
0.33333
0.68833
Al+3
0.66667
0.33333
0.18833
Al+3
0.66667
0.33333
0.97833
Al+3
0.66667
0.33333
0.47833
O-2
0.30300
0.25000
O-2
0.69700
0.75000
O-2
0.30300
0.25000
O-2
0.69700
0.67900
0.25000
O-2
0.69700
0.75000
O-2
0.30300
0.30300
0.75000
O-2
0.63636
0.66667
0.91667
O-2
0.33333
0.96967
0.91667
O-2
0.03033
0.36363
0.91667
31
O-2
0.33333
0.36363
0.41667
O-2
0.03033
0.66667
0.41667
O-2
0.63636
0.96967
0.41667
O-2
0.96967
0.33333
0.58333
O-2
0.66667
0.63636
0.58333
O-2
0.36363
0.03033
0.58333
O-2
0.66667
0.03033
0.08333
O-2
0.36363
0.33333
0.08333
O-2
0.96967
0.63636
0.08333
Unit Cell Parameters for Rutile (TiO2)

System: Tetragonal
a=0.45940 nm
"=90 degrees
b=0.45940 nm
$=90 degrees
c=0.29580 nm
(=90 degrees
Element
Ti+4
Ti+4
1/2
1/2
1/2
O-2
3/10
3/10
O-2
4/5
1/5
1/2
O-2
7/10
7/10
O-2
1/5
4/5
1/2
32
Unit Cell Parameters for Anatase (TiO2)

System: Tetragonal
a=0.37850 nm
"=90 degrees
b=0.37850 nm
$=90 degrees
c=0.95140 nm
(=90 degrees
Element
Ti+4
3/4
1/8
Ti+4
1/4
7/8
Ti+4
1/2
3/4
3/8
Ti+4
1/2
1/4
5/8
O-2
1/4
0.08160
O-2
3/4
0.91840
O-2
3/4
0.33160
O-2
1/2
3/4
0.58160
O-2
1/2
1/4
0.83160
O-2
1/2
3/4
0.16840
O-2
1/2
1/4
0.41840
O-2
1/2
1/4
0.66840
33

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Spreadsheet Applications for Materials Science

Introduction to X-ray Powder Diffraction

October 13, 2004

at the sample, a detector that is also pointing at the

Figure 2 A close-up look at an x-ray diffractometer.

Figure 4 Illustration of the reflection analogy of diffraction.

the intensity of the source radiation

intensity of the incident radiation

Liner Absorption Coefficient, 1/cm

In the last column of this table calculate the diffraction angles.

2. Interplanar Spacings for Any Crystal System

Suggestion try using your spreadsheets string-handling functions to generate a string

which diffraction angles it has its greatest and least influence.

Add another column and enter the multiplicity factors.

files, Unknown2.txt and Unknown3.txt.

Appendix 1. Diffraction Data from Selected PDF Files

Appendix 2. Useful Equations

Unit Cell Volume

Appendix 3. Atomic Scattering Factors

Figure 9 Atomic scattering factors for selected elements.

Appendix 4. Unit Cell Parameters for Selected Materials

Unit Cell Parameters for Corundum

Unit Cell Parameters for Rutile (TiO2)

Unit Cell Parameters for Anatase (TiO2)

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