cristal.py

Created by jilsaint90

Created on April 23, 2025

2.16 KB


### ✅ **def atomic_packing_factor_SC():**  
APF = (1 * (4/3) * π * R3) / a3  
 APF = 0.52  
- Simple cubic structure, 1 atom/unit cell  

---

### ✅ **def atomic_packing_factor_BCC():**  
APF = (2 * (4/3) * π * R3) / a3  
 APF = 0.68  
- Body-centered cubic (BCC), 2 atoms/unit cell  
- a = 4R / 3

---

### ✅ **def atomic_packing_factor_FCC():**  
APF = (4 * (4/3) * π * R3) / a3  
 APF = 0.74  
- Face-centered cubic (FCC), 4 atoms/unit cell  
- a = 22 * R

---

### ✅ **def atomic_packing_factor_HCP():**  
APF = 0.74  
- Hexagonal close-packed (HCP), 6 atoms/unit cell  
- Ideal c/a ratio = 1.633  

---

### ✅ **def theoretical_density():**  
ρ = (n * A) / (VC * NA)  
- ρ = density (g/cm3)  
- n = atoms per unit cell  
- A = atomic weight (g/mol)  
- VC = volume of unit cell (cm3)  
- NA = Avogadros number (6.022×1023 atoms/mol)

---

### ✅ **def linear_density():**  
LD = number_of_atoms_centered / length_of_vector

---

### ✅ **def planar_density():**  
PD = number_of_atoms_in_plane / area_of_plane

---

### ✅ **def bragg_law():**  
d = (n * λ) / (2 * sin(θ))  
- d = interplanar spacing  
- λ = wavelength of incident X-ray  
- θ = diffraction angle

---

### ✅ **def miller_indices(h, k, l):**  
(hkl) = reciprocals of intercepts with axes a, b, c  
 Algorithm:  
1. Intercepts  
2. Reciprocals  
3. Clear fractions  
4. Write as (hkl)

---

### ✅ **def crystallographic_direction():**  
[uvw]  
 Steps:  
1. Tail-to-head vector  
2. Divide by unit cell dimensions  
3. Reduce to smallest integers  
4. Enclose in square brackets  

---

### ✅ **def hcp_direction():**  
[uvtw]  
 Use 4-index Miller-Bravais system  
u = 12(2u - v)  
v = 12(2v - u)  
t = -(u + v)  
w = w

---

### ✅ **def polymorphism():**  
When a material has multiple crystal structures  
- Example: Fe (BCC  FCC), Carbon (graphite  diamond)

---

### ✅ **def single_vs_polycrystals():**  
- **Single crystals**  anisotropic  
- **Polycrystals**  isotropic (if random orientation)

---

### ✅ **def material_density_trends():**  
ρ_metals > ρ_ceramics > ρ_polymers  
- Metals: close-packed, heavy atoms  
- Ceramics: moderate packing, lighter atoms  
- Polymers: low packing, low mass  

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