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Factores que modifican la Intensidad de Difracción de Rayos X

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presence/absense of some beams?

This is dictated by the position of the atoms in the lattice. Thus the

crystal structure plays a role (and also the number and type of each

atom).

presence/absense of some beams?

To understand how intensities varies for the different peaks we need

to look at the interaction of X-Rays with the crystal.

This can be understood by considering the interaction of X-Rays with

an electron, then an atom (group of electrons since X-rays do not

interact with the nucleus), and finally a crystal (group of atoms with

added periodicity)

Scattering by electron

X-Rays are electromagnetic radiation, this is, they have mutually

perpendicular electric and magnetic felds. Electrons are negatively

charged particles that are affected by these electric and magnetic

felds. When X-Rays interact with electrons, they cause it to oscillate.

The oscillating electron will in turn emit X-rays. This is called

scattering.

Scattering by electron

There are 2 kinds of scattering:

1. Coherent scattering: emitted X-rays have the same wavelength

(same energy) as the incident X-rays. This is also called elastic

scattering. The scattered radiation has a definite phase relation with

the incident X-rays.

2. Incoherent scattering: the X-rays lose some energy during

scattering, so the final energy is lower (wavelength is higher) than

the incident energy. There is no definite phase relation to the

incident radiation. This is also called inelastic scattering.

Elastic Scattering

For elastic scattering, the scattered radiation is phase-shifted from

the incident beam by /2 or has a path difference of /2.

The scattering takes place in all directions, yet the intensity depends

on the angle of scattering.

Elastic Scattering

The expression for this is given by J.J. Thompson.

the angle between the recoiling electron and the scattered x-ray. In

the case of diffraction we want the intensity in terms of the angle

between the incident and scattered radiation (2).

Elastic Scattering

electron. The intensity decreases as square of the distance from the

electron. Scattering is high in the forward or backward direction

(2 = 0 180). The term (1 + 2/2 ) is called the

polarization factor.

() plane of any unit cell, once the atom scattering factors and

positions are known. The structure factor is related to the intensity of

the x-ray diffracted from that plane. Thus if the structure factor for a

given plane is zero then there will be no diffracted intensity, even

though Bragg's law is satisfied. Thus, Bragg's law only decides the 2

value for a given plane while structure factor decides the intensity.

In a simple cubic unit cell there is only one atom per unit cell, located

at (000). So = 1 and () is (000). So using equation 7 the

structure factor for a () plane simply becomes = . Thus,

for a simple cubic structure diffraction is possible for all possible

planes since the structure factor is a constant, equal to the atomic

scattering factor. Thus, all planes can be seen in the diffraction

pattern of a simple cubic structure.

NOTE. The intensities are still not the same since there are other

factors involved.

In a body centered cubic structure there are 2 atoms per unit cell, at

(000) and (, , ). These represent the fractional coordinates of

the atoms in the unit cell. Substituting them in equation 7 we can get

the expression for the structure factor as:

bcc which satisfy the condition in equation 10 (i.e. + + should

be even).

In the face centered cubic structure there are 4 atoms per unit cell,

one at the corner and 3 on the face centers. Once again using

equation 7, the expression for the structure factore simplifies to:

Thus, for fcc structure, diffraction lines are seen for planes like

(111), (200), (220), (311), (222) where the indices are all even or

odd.

In the case of the hcp structure, the fractional coordinates for atoms

are 000 and (1 3 , 2 3 , 1 2). The equation for the structure factor

then becomes:

Structure factor

The structure factor only depends on the position and type of atoms

in the unit cell. The calculations derived before are for unit cells with

only one type of atom. If we have more than one type of atom, then

the atomic scattering factors are also different and the structure

factor rules are no longer valid.

X-Ray Intensity

In the absence of all other factors the intensity of the diffracted X-ray

is equal to the square of the structure factor. But there are a number

of other factors that affect the intensity.

Multiplicity Factor

Relative proportion of the planes contributing to diffraction. The

more the number of planes, greater is the intensity.

Compare diffraction from the (100) and (111) set of planes of a cubic

crystal. The (100) family has 3 planes (100), (010), and (001) with the

same d-spacing (hence same 2) but different orientations. The 111

family has 4 planes with the same d-spacing but different orientation:

(1,1,1), (-1,1,1), (1,-1,1), (1,1,-1).

Multiplicity Factor

Thus, everything else being same, the ratio of the intensities from the

(100) and (111) planes will be in the ratio of 3/4. Different planes

have different multiplicity values, which are usually tabulated. The

multiplicity factor depends on the crystal structure since the planes

must have the same d-spacing.

Lorentz-polarization Factor

The Lorentz factor is a trigonometric factor that relates to the

distribution of planes as a function of 2.

For a powder simple, with randomly oriented particles, the integrated

intensity of a reflection at a given Bragg angle depends on the

number of particles with that orientation.

Lorentz-polarization Factor

Even though the particles are oriented at random, this number is not

a constant but depends on the value of the Bragg angle. This

dependence is called the Lorentz factor and is given by:

Lorentz-polarization Factor

Usually, the Lorentz factor is combined with the polarization factor to

form the Lorentz-polarization Factor:

Lorentz-polarization Factor

The Lorentz-polarization factor as a function of a Bragg angle is shown

by:

Absorption Factor

The X-ray intensity also depends on the absorption of the specimen

being investigated. This also depends on the geometry of the setup.

In the case of the diffractometer, the absorption factor is independent

of the Bragg angle and does not affects the relative intensities of the

different lines.

Temperature Factor

Atoms in the lattic are constantly vibrating about their equilibrium

posotion. As the temperatura increases, this vibration amplitude does

so. One effect of this vibration is that lattice spacing constantly

changes, thus the overall intensity of a line decreases by increasing

the temperature.

For a given temperature, the effect is pronounced at higher Bragg

angles since the d-spacing is smaller. The temperature effect is usually

determined experimentally and written in the form exp 2 .

X-ray Intensity

Putting the various other factors together, the intensity of the X-ray

diffraction line is given by:

for the plane and is the Multiplicity Factor. The other factors

are the Lorentz-polarization and temperature factors. The absoprtion

factor is not included for the relative intensisties since it does not

depends on the Bragg angle.

NOTE. If there is any preferred orientation due to external conditions,

like growth or stress, then this equation is no longer valid.

Reference:

http://mme.iitm.ac.in/swamnthn/sites/default/files/Lec6.pdf

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