Problem Set 2

Due September 25, 2024, 11:59pm. Upload onto Canvas with PDF

Total: 190 points; will scale proportionally to 100 points

Problem 1: Miller indices (15 pt)

Platinum is an FCC metal with a lattice constant of 4.0 Å

z
y x

a. What family of planes does the “B” plane of atoms in the FCC crystal belong to?
Use the cross product to find the answer (5 pt)

b. What is the distance between the “A” and “B” planes of atoms (5 pt)?

c. You do diffraction of platinum with a chromium source (Energy=5,140 eV =

8.235e-16 Joules). What is the Bragg diffraction peak position in 2θ associated
with the “B” plane in (a)? Use the following constants: speed of light: 3e8 m/s;
Planck’s constant: 4.14e-15 eV s (5 pt).
Problem 2: Directions (16 pt)
Determine the indices for the following directions in this cubic unit cell (2 pt each)

Within a cubic unit cell, sketch the following directions. Label the origin and the directions for
the positive X, Y, and Z (2 pt each)

e) [1"11"]
f) [2"12]
g) [31"2]
h) [301]
 Problem 3: Miller Indices for Planes (18 pt)
Determine the Miller indices for the planes in the following unit cell (3 pt each)

Within a cubic unit cell, sketch the following planes. Label the origin and the directions for the
positive X, Y, and Z (3 pt each). Hint: you can label the origin as any corner in the unit cell.

c) (1"11")
d) (2" 12)
e) (31"2)
f) (301)
 Problem 4: FCC structure factor (23 pt)
(a) Derive the structure factor Fhkl of the FCC crystal (5 pt). The FCC has motifs at (0,0,0), (½, ½,
0), (½, 0, ½), (0, ½, ½). Your answer should be in terms of the indices hkl and the atomic
scattering factor f0. Hint: the solution depends on whether h, k, and l are even or odd.

(b) Write the first eight non-forbidden peaks of FCC-platinum in order from lowest to highest
angle (1 pt each). Write both the Miller Indices as well as the 2θ diffraction angles assuming Cu
K-α source (wavelength = 1.54 Å) and a = 4 (Å). For the problem, you should compute θ from
Bragg’s Law, but double that value to obtain 2θ, which is how materials scientists generally
report diffraction data. Hint: to find the angle values, you may find it useful to create a
spreadsheet like this. The ASIN function obtains the inverse sine in excel, but the results are in
radians. Please give answers to angles in degrees.

h K l a (Å) distance λ (Å) sin(θ) θ 2- θ

1 1 1 4 1.54

(c) Your adviser’s grant is about to end, and your group bought a large quantity of single-
crystal platinum substrates with (100), (110), and (111) orientation. Unfortunately, an undergrad
in the lab mixed up all the labels, and you are tasked with figuring out how to find which
sample is which orientation. Explain how you will use X-ray diffraction to find the orientation
of each sample (5 pt)

d) List the first two peak positions and associated Miller Indices for each of the platinum
substrates orientations in the previous problem, if it can be found. Assume the lattice constant is
4.0 Å, and the radiation source is Cu K-α. You may use materials project to find the 2θ position
associated with each Miller plane (5 pt).
 Problem 5: Reciprocal space (28 pt)
Platinum is a cubic crystal with a lattice constant of 0.4 nm. Its real lattice space vectors for the
unit cell are given by three orthogonal vectors, 𝑎! = 0.4 𝑥( nm, 𝑎" = 0.4 𝑦( nm, 𝑎# = 0.4 𝑦( nm.

a) Write the three reciprocal space vectors b1, b2, and b3 in units of nm-1. Include
the direction vectors *
𝑥, 𝑦
*, or 𝑧( (5 pt)

b) The chart below shows some of the reciprocal lattice points G whereby l=0. Label the
ones that are not given (6 pt). The reciprocal lattice points are given by (hkl)

𝑦"

010

100 𝑥"

c) Find the magnitude of the reciprocal space vector from the origin to (200) in units of nm-
1. What would be the resulting magnitude of the Q scattering vector to fulfill the Bragg

condition? What is the diffraction angle 𝜃 using a Cu k-alpha source (0.154 nm) to meet
this condition? (5 pt)

d) Find the magnitude of the reciprocal space vector to (220) in units of nm-1. Find the
magnitude of Q and the angle 𝜃 to fulfill the Bragg condition (5 pt)

e) Find the magnitude of the reciprocal space vector to (111) in units of nm-1. Find the
magnitude of Q and the angle 𝜃 to fulfill the Bragg condition (5 pt)

f) How does your results in Problem 5c-e compare to that from problem 4b? (2 pt)
 Problem 6: Atomic distances (17 pt)
The crystal structure and lattice constants for the following five metals are listed

Metal Crystal structure Lattice constant a

Sample 1 FCC 0.405 nm
Sample 2 BCC 0.317 nm
Sample 3 BCC 0.288 nm
Sample 4 FCC 0.495 nm
Sample 5 FCC 0.392 nm

A) Compute the dhkl for the first (lowest angle) powder diffraction peak that can be
observed for each sample (15 pt)

B) Sort these samples by the angle of their first powder diffraction peak, from the lowest
angle to the highest angle (2 pt)
 Problem 7: Electron Diffraction (15 pt)
You obtain the following electron diffraction image of a cubic crystal. The two-dimensional electron
diffraction pattern measures the reciprocal space points as bright spots in the detector. The reciprocal
space vector 𝐺⃗$%& is given by the vector between the origin (000) and the indexed plane (hkl). You use
the scalebar to measure the distance to the (111), and is given in units of nm-1 below

-1
nm
20. 0

20 nm-1

a) Find the d111 spacing of the crystal in units of nm or Angstroms (5 pt)

b) Obtain the lattice constant a of this crystal (5 pt)
c) Obtain the 2θ angle for the (200) powder diffraction peak of this material using a Cu K-
alpha source diffractometer (λ=0.154 nm) (5 pt)
 Problem 8: SrCd and structure factor (28 pt)
SrCd is a metal in a primitive cubic unit cell with a two-atom motif: Cd (purple) at (0,0,0) and Sr (green)
at (½, ½, ½)

a) What is the structure factor for the following planes of this crystal: F100, F110,
F111.Compute it in terms of the atomic scattering factors fSr and fCd (12 pt)
b) Your colleague looks at the structure and claims that the unit cell should actually be
drawn in red, with the motif as Sr at (0,0,0) and Cd at (1/2, ½, ½). Compute the structure
factor based on this motif for F100, F110, F111 (12 pt)
c) Explain why either motif, and resulting structure factor would yield the same X-ray
diffraction intensity (4 pt).
 Problem 9: FCC and BCC Iron (30 pt)
Fe is a BCC metal at lower temperatures and an FCC metal above 1184K, and approximately corresponds
to its Curie magnetic transition. Assume that the atomic radius of Fe is 0.15 nm for both phases, and
that there is no thermal expansion.

a) What is the lattice constant a for FCC and BCC Fe (10 points)
b) For both FCC and BCC Fe, list the first four observed (structure factor ≠ 0) dhkl for FCC
and BCC Fe, where d is the distance between the planes. Include the hkl values for each
of the observed planes for both FCC and for BCC (16 points—8 points for identifying the
hkl values for the first 4 observed planes, 8 points for writing the correct distances).
c) Using a Cu K-alpha source (λ=0.154 nm), write the 2θ values corresponding to the first
four observed peaks for FCC iron (4 points).