Chapter 8: Problem 8
Find the geometrical structure factor for fcc structure in which all atoms are identical. Hence show that for fcc lattice no reflections can occur for which the indices are partly even and partly odd.
Short Answer
Expert verified
In an fcc lattice, reflections occur only when the Miller indices \( h, k, l \) are all even or all odd.
Step by step solution
01
Understanding FCC Structure
Face-centered cubic (fcc) structure means that atoms are located at each of the corners and at the centers of all the faces of the cube.
02
Write down the General Structure Factor
The structure factor for a crystal is given by: \[ S(\textbf{q}) = \frac{1}{N} \times \text{exp}\big(i \textbf{q} \textbf{r}_j\big) \] where \( N \) is the number of atoms in the unit cell, \( \textbf{q} \) is the scattering vector, and \( \textbf{r}_j \) are the position vectors of atoms in the unit cell.
03
Determine Position Vectors for FCC
For the fcc lattice, the position vectors of the atoms in the unit cell are: \( \textbf{r}_j = 0, \frac{a}{2}\textbf{i} + \frac{a}{2}\textbf{j}, \frac{a}{2}\textbf{j} + \frac{a}{2}\textbf{k}, \frac{a}{2}\textbf{i} + \frac{a}{2}\textbf{k} \) with lattice constant \( a \).
04
Substitute Position Vectors
Substitute the position vectors into the structure factor equation: \[ S(\textbf{q}) = \text{exp}(i \textbf{q} \textbf{0}) + \text{exp}\bigg(i \textbf{q} \bigg( \frac{a}{2}\textbf{i} + \frac{a}{2}\textbf{j}\bigg)\bigg) + \text{exp}\bigg(i \textbf{q} \bigg( \frac{a}{2}\textbf{j} + \frac{a}{2}\textbf{k}\bigg)\bigg) + \text{exp}\bigg(i \textbf{q} \bigg( \frac{a}{2}\textbf{i} + \frac{a}{2}\textbf{k}\bigg)\bigg) \]
05
Simplify Exponential Terms
Using \( \textbf{q} = h\textbf{i} + k\textbf{j} + l\textbf{k} \): \[ S(\textbf{q}) = 1 + \text{exp}\bigg(i \frac{\big(h+k\big)a}{2} \bigg) + \text{exp}\bigg(i \frac{\big(k+l\big)a}{2} \bigg) + \text{exp}\bigg(i \frac{\big(h+l\big)a}{2} \bigg) \]
06
Analyze Conditions for Reflection
The sum of these exponential terms must be zero for certain reflections to be forbidden. This occurs when the sum \( h+k, k+l \text{ or } h+l \) is an odd number, making the exponential terms imaginary and causing them to cancel out: \[ \text{exp}(i \frac{\big(h+k\big)\tfrac{\big(h+k\big)a}{2\bigg}) = -1} \text{ and similarly for the other terms}. \]
07
Conclusion
For reflections to occur in an fcc lattice, the indices \( h, k, l \) must be either all even or all odd. Reflections with mixed indices (partly even and partly odd) will result in a structure factor of zero.
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Key Concepts
These are the key concepts you need to understand to accurately answer the question.
fcc lattice
The Face-Centered Cubic (fcc) lattice is a type of crystal structure where atoms are located at each of the cube's corners and at the centers of all the cube's faces. This arrangement is one of the most common and efficient ways atoms can pack. It occurs in metals like aluminum, copper, gold, and silver. Each unit cell in the fcc structure contains four atoms, taking into account the contributions from the corner and face-centered atoms. Understanding the fcc lattice is crucial since the geometric arrangement of atoms affects the crystal's properties, including its structure factor.
structure factor
The structure factor is a fundamental concept in crystallography. It is a mathematical description that dictates how X-rays or neutrons scatter from a crystal. The general formula for the structure factor, denoted as \(S(\textbf{q})\), is given by:
\[ S(\textbf{q}) = \frac{1}{N} \times \sum_{j} \exp \big(i \textbf{q} \cdot \textbf{r}_j \big) \]
Here:
\[ S(\textbf{q}) = \frac{1}{N} \times \sum_{j} \exp \big(i \textbf{q} \cdot \textbf{r}_j \big) \]
Here:
- \(N\) is the number of atoms in the unit cell.
- \(\textbf{q}\) is the scattering vector.
- \(\textbf{r}_j\) are the position vectors of the atoms in the unit cell.
reflection conditions
Reflection conditions dictate under what circumstances reflections (diffraction peaks) occur in a crystallographic lattice. For the fcc lattice, reflections arise based on the indices \((h, k, l)\) of the scattering vectors. For the fcc structure, reflections only occur when the indices are all even or all odd. This implies that if one of the indices is odd while another is even, the structure factor becomes zero, leading to no reflection. This behavior can be derived from the structure factor equation: \[ S(\textbf{q}) = 1 + \exp \bigg( i \frac{(h+k)a}{2} \bigg) + \exp \bigg( i \frac{(k+l)a}{2} \bigg) + \exp \bigg( i \frac{(h+l)a}{2} \bigg) \] Where the terms will cancel out when the sum \((h+k)\), \((k+l)\), or \((h+l)\) is odd.
scattering vector
A scattering vector \((\textbf{q})\) is essential in describing how waves, such as X-rays or neutrons, interact with a crystal. It is defined in terms of the changes in wave vector when a wave scatters from a crystalline plane. Mathematically, it is given by: \[ \textbf{q} = h\textbf{i} + k\textbf{j} + l\textbf{k} \] Here, \(h, k,\) and \(l\) are the Miller indices which describe the orientation of the crystal plane. The scattering vector influences the phase factor in the structure factor calculation, dictating the interference pattern resulting from the scattered waves. Proper comprehension of \((\textbf{q})\) is integral for analyzing reflection conditions and diffraction patterns.
position vectors
Position vectors in a crystal lattice represent the locations of atoms within the unit cell. For fcc lattices, these vectors are essential for the calculation of the structure factor. The standard position vectors for atoms in the fcc unit cell are:
- \( \textbf{r}_0 = 0 \)
- \( \textbf{r}_1 = \frac{a}{2}\textbf{i} + \frac{a}{2}\textbf{j} \)
- \( \textbf{r}_2 = \frac{a}{2}\textbf{j} + \frac{a}{2}\textbf{k} \)
- \( \textbf{r}_3 = \frac{a}{2}\textbf{i} + \frac{a}{2}\textbf{k} \)