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HCP miller indices in Orthogonal coordinate system 
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#1
Jul214, 12:54 PM

P: 5

Hi everyone,
I am doing MD simulation for zirconium (hcp). I have to input some orientation for crystal in simulation. But i have orientation in 4index bravais miller indices. and i have to convert (plane and direction) it from 4index to 3index orthogonal coordinate system. Please help me. Thanks a lot 


#2
Jul314, 02:45 AM

Sci Advisor
P: 3,628

I am not sure what you mean with "orientation". Could it be that you have been given the coordinates of the atoms in fractional coordinates
http://en.wikipedia.org/wiki/Fractional_coordinates and want to convert to Cartesian ones? 


#3
Jul314, 03:15 AM

P: 5

Thanks for your help DrDu,
I have some plane in hcp ( in 4index Bravais miller indices). I have to find out it's (plane's perpendicular direction) normal indices in orthogonal coordinate system. 


#4
Jul414, 12:50 AM

Sci Advisor
P: 3,628

HCP miller indices in Orthogonal coordinate system
Ok, I see. Maybe you can show us your attempt to calculate the vectors and we can help you where you got stuck.



#5
Jul414, 04:35 AM

P: 5

As you know, miller Indices of normal of plane is same as plane indices in cubic system. So, I assumed the same for hcp system. I got transformation matrix to change from 4index to 3index orthogonal system. Matrix is given below:
For a plane with the indices (h k i l): tr([u v w])=[1 0 0 0; 0 1/sqrt(3) 1/sqrt(3) 0; 0 0 0 (a/c)]*tr([h k i l]) For a direction with indices (p q r s): tr([a b c])=[3/2 0 0 0; 0 sqrt(3)/2 sqrt(3)/2 0; 0 0 0 (c/a)]*tr([p q r s]) If i have a plane with indices (4 3 1 9), then i am not getting the same indices for plane and normal in orthogonalsystem. I think matrix is wrong. 


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