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exercises:2016_uzh_cmest:bulk_modulus_calculation [2016/10/29 19:43] tmuellerexercises:2016_uzh_cmest:bulk_modulus_calculation [2016/10/30 11:25] tmueller
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 Many times when doing an analysis of a (novel) material, you have to validate your model against values from real experiments. One of those values is the bulk modulus of a material which we are going to calculate for bulk silicon. Many times when doing an analysis of a (novel) material, you have to validate your model against values from real experiments. One of those values is the bulk modulus of a material which we are going to calculate for bulk silicon.
  
-If you are looking at a crystal with a well known structure, the simulation study gets particularly easy since you can specify the atomic coordinates in terms of an irreducible cell:+If you are looking at a crystal with a well known structure, the simulation study gets particularly easy since you can specify the atomic coordinates in terms of an irreducible cell (note the ''SCALED'' keyword in the ''&COORD'' section):
  
 <code - silicon.inp> <code - silicon.inp>
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 </code> </code>
  
-By scaling (for example between $0.97 \cdot a$ and $1.1 \cdot a$) the lattice constant you can now run the simulation for different volumes and get a volume-energy curve. By fitting this curve to the Birch–Murnaghan equation of state you can then recover the bulk modulus $B_0$.+  * By scaling the lattice constant (for example between $0.97 \cdot a$ and $1.1 \cdot a$) you can now run the simulation for different volumes and get a volume-energy curve. You may want to use and adapt the script from the [[calculation_pbc|previous exercise]] 
 +  * Fit this curve to the Birch–Murnaghan equation of state to recover the bulk modulus $B_0$
exercises/2016_uzh_cmest/bulk_modulus_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1