imperfections.py

Created by jilsaint90

Created on April 23, 2025

3.03 KB


### ✅ **def vacancy_concentration():**  
Nv / N = exp(-Qv / (k * T))

- **Nv** = number of vacancies  
- **N** = total atomic sites  
- **Qv** = activation energy for vacancy formation  
- **k** = Boltzmann constant (8.62×105 eV/atom·K)  
- **T** = absolute temperature (Kelvin)  
- **** Higher T = more vacancies

---

### ✅ **def mass_density():**  
ρ = (n * A) / (V * NA)

- Used for finding number of atomic sites in a given volume  
- A = atomic weight, NA = Avogadros number  

---

### ✅ **def substitutional_solution():**  
Conditions (Hume-Rothery Rules):  
1. Δr < 15% (atomic radius difference)  
2. Same crystal structure  
3. Similar electronegativity  
4. Similar valency  

 Predicts whether a substitutional solid solution will form

---

### ✅ **def weight_percent():**  
C1 = 100 * m1 / (m1 + m2)

### ✅ **def atom_percent():**  
C1 = 100 * n1 / (n1 + n2)

- m = mass  
- n = number of moles  

---

### ✅ **def grain_size_linear_intercept():**  
l = LT / (P * M)

- **l** = mean intercept length (grain size)  
- **LT** = total length of all lines  
- **P** = number of grain boundary intersections  
- **M** = magnification  

---

### ✅ **def ASTM_grain_number():**  
N = 2n1

- **N** = number of grains per in2 at 100× magnification  
- **n** = ASTM grain size number  

---

### ✅ **def dislocation_types():**  
- **Edge dislocation**: extra half-plane of atoms (b  dislocation line)  
- **Screw dislocation**: spiral shift in atomic planes (b  dislocation line)  
- **Mixed dislocation**: combination of edge + screw

 b = Burgers vector (magnitude and direction of lattice distortion)

---

### ✅ **def interfacial_defects():**  
- Grain boundaries = zones between crystals  
- Properties: high mobility, diffusivity, reactivity  
- Lower atomic density  more active chemically

---

### ✅ **def stacking_fault():**  
- Disruption in normal atomic stacking (e.g., ABCABC  ABCABABC)  
- Common in FCC metals  

---

### ✅ **def twin_boundary():**  
- Mirror reflection of atomic arrangement across a plane  
- Often caused by mechanical deformation

---

### ✅ **def catalysts_and_defects():**  
- Catalytic activity often originates from surface defects  
- Defects act as **active sites** in chemical reactions

---

### ✅ **def microscopy_limits():**  
- **Optical microscope**: ~0.1 μm (107 m) resolution  
- **Electron microscope**: atomic resolution (~0.003 nm)  
- **STM**: visualizes atoms directly on surfaces

---

## 🧾 Summary of Defects

| Type            | Description                              | Examples                        |
|-----------------|------------------------------------------|---------------------------------|
| **Point**        | 0D: vacancies, interstitials, substitutionals | atoms missing or misplaced      |
| **Line**         | 1D: dislocations (edge, screw)           | cause plastic deformation       |
| **Area**         | 2D: grain boundaries, stacking faults    | influence diffusion & strength  |
| **Volume**       | 3D: voids, inclusions                    | affect mechanical integrity     |

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