How to Rotate a Standard Cell to Align a Specific Plane with [001]?

Click For Summary
SUMMARY

This discussion focuses on rotating a standard cell to align a specific plane with the [001] direction. The user seeks to maintain the same unit cell while adjusting atomic positions so that a defined cleavage plane in the unrotated cell corresponds to the [001] plane in the rotated cell. A suggested method involves using a linear transformation matrix to achieve this rotation. For further details, a link to the transformation matrix Wikipedia page is provided.

PREREQUISITES
  • Understanding of crystallography and Miller indices
  • Familiarity with linear transformation matrices
  • Knowledge of atomic structure and unit cell concepts
  • Basic skills in computational modeling or simulation tools
NEXT STEPS
  • Research linear transformation matrices in crystallography
  • Learn about Miller indices and their application in crystal orientation
  • Explore software tools for simulating atomic structures
  • Study the implications of cell rotation on material properties
USEFUL FOR

Researchers in materials science, crystallographers, and anyone involved in computational modeling of crystal structures will benefit from this discussion.

dipole
Messages
553
Reaction score
149
Hi, I have a standard cell which I would like to rotate. I would like to rotate it in such a way such that when I define some plane in the unrotated cell [hkl] that this same plane corresponds to the [001] plane in the rotated cell. I essentially want to keep the same unit cell, just rotate the atomic positions inside it so the cleavage plane I have defined corresponds to the face of the cell.

How could I go about doing this? Any help, even just a link to more info is appreciated!
 
Last edited:
Physics news on Phys.org

Similar threads

  • · Replies 1 ·
Replies
1
Views
2K
  • · Replies 3 ·
Replies
3
Views
3K
  • · Replies 16 ·
Replies
16
Views
2K
  • · Replies 6 ·
Replies
6
Views
6K
  • · Replies 4 ·
Replies
4
Views
17K
  • · Replies 2 ·
Replies
2
Views
2K
Replies
7
Views
4K
  • · Replies 9 ·
Replies
9
Views
1K
  • · Replies 2 ·
Replies
2
Views
2K
  • · Replies 4 ·
Replies
4
Views
1K