exercises:2016_uzh_cmest:bulk_modulus_calculation
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exercises:2016_uzh_cmest:bulk_modulus_calculation [2016/10/29 19:43] – tmueller | exercises:2016_uzh_cmest:bulk_modulus_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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 '' |
<code - silicon.inp> | <code - silicon.inp> | ||
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</ | </ | ||
- | By scaling (for example between 0.97⋅a and 1.1⋅a) the lattice constant | + | * By scaling |
+ | * Fit this curve to the Birch–Murnaghan equation of state to recover the bulk modulus B0 |
exercises/2016_uzh_cmest/bulk_modulus_calculation.1477770237.txt.gz · Last modified: 2020/08/21 10:15 (external edit)