1. Powder X-ray Diffraction:
Nicole Lopez, Tim Usher
Physical Science, Center of Advanced Functional Materials
California State University, San Bernardino, CA 92407
X-ray diffraction is used in this study to identify whether the
crystals grown in the lab are in the same structural form as that
predicted by computational theory. By using Powder X-Ray
diffraction we were able to determine if Red has grown with the
predicted piezoelectric crystal structure making it a promising
piezoelectric candidate for future device application. With the
use of X-Ray diffraction I tested various polymorphs of the
crystals out of which only one had the structure conforming to
the piezoelectric crystal structure predicted by theory. In total
there were three categories of crystals, one of Red with normal
morphology, another with unusual morphology, and the third
doped with Iron.
• My results showed that each morphology crystal had the
same graph after testing each sample multiple times with
the powder x-ray diffraction. When analyzing the graph it
has the intensity on the y-axis and 2theata on the x-axis.
For red the graph started out with the highest peak at 22
degrees and at 25,29,33, 37 and so on. It slowly decreases
to little peaks from 50 to 90 degrees. This data matches the
theoretical work when comparing all the different
morphologies. When looking at it closely each morphology
matches up perfectly with each other and the theoretical.
1.Each crystal was crushed in a fine powder form
2.The powder was then placed on a microscope slide which was then mounted on the sample holder
of an X-ray diffractometer.
3.Start and set the Powder X-Ray diffraction machine to a voltage of 45kv and a 40ma for current
4.Set the machine to an angle ranging from 5° to 90°
Run the machine and analyze the data from the graph received at the end
• I would like to acknowledge my mentor Tim Usher, and some
lab partners Earl Smith, Joseph Martinez, Luis Jauregui for
helping me with my research.
• I would also like to thank the NSF CREST and NASA CIPAIR
program for giving me this opportunity for doing research.
• Another acknowledgment I will like to make is the California
State University of San Bernardino Physics department for
giving me this opportunity.
Even though all three crystals had different morphologies they
turned out to have the same crystal structure therefore they
should all have the same piezoelectric properties. My future
plans are to use the X-Ray diffraction spectrometer to test other
crystals and will be analyzing if other organic crystal
morphologies have the same internal structure as did red. Or
would have different internal structures indicating that one
morphology maybe piezoelectric rather then the other one.
• Piezoelectric materials have tremendous device applications
because they transfer electrical energy to mechanical energy.
• We are trying to find an organic piezoelectric crystal to
replace the inorganic counterparts currently in use.
• A organic crystal nicked named Red was predicted to be a
piezoelectric material by first principle DFT calculation using
the software VASP, a computational tool for solving quantum
mechanical electronic structure. Give a more recognizable
name. RED is the name used here for easy identification here
but the referees might not know.
• In general, crystals could grow in different phases with
different properties and not all polymorphs are piezoelectric.
Abstract:
Why is this important?
Procedures:
Results:
CONCLUSIONS
References:
Bragg’s law:
• Bragg’s law is the relation between the spacing of atomic
planes in a crystal with the angles of incidence at which the
planes cause the most intense reflections. The above diagram
show a reflection of x-ray beam starting at the angle theta
with two parallel lines that are separated by the distance d. So
the difference in the path length will be written as
2dsin(theta).
• This picture is where the
sample is placed as the arms
move around at the angles you
set it to.
• The image above shows the
graph of the new morphology
crystal which grew differently
from the rest. But has the same
graph as the other red samples.
• The following image is a
picture of how the sample
looks before being placed in
the machine.
• The following image above
shows the internal structure of
normal red and the graph also
matches up with the theoretical
work as well.
• The image below is what we
use to get the crystal to a really
thin powder so we can put on
the slide.
• These are the 3 crystals I
worked with that each have a
different morphology.
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
10000
40000 Test1NormalRedSample2
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
10000
40000 test2NewMorpholgy
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
2500
10000
22500
Test1RedFeSample1
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
2500
10000
test2NewMorpholgy backround and normalRedtest2Background
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
10000
40000 Tes4NewMorphologySample1
![Powder X-ray Diffraction:
Nicole Lopez, Tim Usher
Physical Science, Center of Advanced Functional Materials
California State University, San Bernardino, CA 92407
X-ray diffraction is used in this study to identify whether the
crystals grown in the lab are in the same structural form as that
predicted by computational theory. By using Powder X-Ray
diffraction we were able to determine if Red has grown with the
predicted piezoelectric crystal structure making it a promising
piezoelectric candidate for future device application. With the
use of X-Ray diffraction I tested various polymorphs of the
crystals out of which only one had the structure conforming to
the piezoelectric crystal structure predicted by theory. In total
there were three categories of crystals, one of Red with normal
morphology, another with unusual morphology, and the third
doped with Iron.
• My results showed that each morphology crystal had the
same graph after testing each sample multiple times with
the powder x-ray diffraction. When analyzing the graph it
has the intensity on the y-axis and 2theata on the x-axis.
For red the graph started out with the highest peak at 22
degrees and at 25,29,33, 37 and so on. It slowly decreases
to little peaks from 50 to 90 degrees. This data matches the
theoretical work when comparing all the different
morphologies. When looking at it closely each morphology
matches up perfectly with each other and the theoretical.
1.Each crystal was crushed in a fine powder form
2.The powder was then placed on a microscope slide which was then mounted on the sample holder
of an X-ray diffractometer.
3.Start and set the Powder X-Ray diffraction machine to a voltage of 45kv and a 40ma for current
4.Set the machine to an angle ranging from 5° to 90°
Run the machine and analyze the data from the graph received at the end
• I would like to acknowledge my mentor Tim Usher, and some
lab partners Earl Smith, Joseph Martinez, Luis Jauregui for
helping me with my research.
• I would also like to thank the NSF CREST and NASA CIPAIR
program for giving me this opportunity for doing research.
• Another acknowledgment I will like to make is the California
State University of San Bernardino Physics department for
giving me this opportunity.
Even though all three crystals had different morphologies they
turned out to have the same crystal structure therefore they
should all have the same piezoelectric properties. My future
plans are to use the X-Ray diffraction spectrometer to test other
crystals and will be analyzing if other organic crystal
morphologies have the same internal structure as did red. Or
would have different internal structures indicating that one
morphology maybe piezoelectric rather then the other one.
• Piezoelectric materials have tremendous device applications
because they transfer electrical energy to mechanical energy.
• We are trying to find an organic piezoelectric crystal to
replace the inorganic counterparts currently in use.
• A organic crystal nicked named Red was predicted to be a
piezoelectric material by first principle DFT calculation using
the software VASP, a computational tool for solving quantum
mechanical electronic structure. Give a more recognizable
name. RED is the name used here for easy identification here
but the referees might not know.
• In general, crystals could grow in different phases with
different properties and not all polymorphs are piezoelectric.
Abstract:
Why is this important?
Procedures:
Results:
CONCLUSIONS
References:
Bragg’s law:
• Bragg’s law is the relation between the spacing of atomic
planes in a crystal with the angles of incidence at which the
planes cause the most intense reflections. The above diagram
show a reflection of x-ray beam starting at the angle theta
with two parallel lines that are separated by the distance d. So
the difference in the path length will be written as
2dsin(theta).
• This picture is where the
sample is placed as the arms
move around at the angles you
set it to.
• The image above shows the
graph of the new morphology
crystal which grew differently
from the rest. But has the same
graph as the other red samples.
• The following image is a
picture of how the sample
looks before being placed in
the machine.
• The following image above
shows the internal structure of
normal red and the graph also
matches up with the theoretical
work as well.
• The image below is what we
use to get the crystal to a really
thin powder so we can put on
the slide.
• These are the 3 crystals I
worked with that each have a
different morphology.
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
10000
40000 Test1NormalRedSample2
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
10000
40000 test2NewMorpholgy
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
2500
10000
22500
Test1RedFeSample1
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
2500
10000
test2NewMorpholgy backround and normalRedtest2Background
Position [°2Theta] (Copper (Cu))
10 20 30 40 50 60 70 80
Counts
0
10000
40000 Tes4NewMorphologySample1](https://image.slidesharecdn.com/fd6dc6d9-50db-468c-a5d7-05d8153ff8c4-161228200043/85/Powder-X-Ray-Diffraction-1-320.jpg)
