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exercises:2016_uzh_cmest:bulk_modulus_calculation

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exercises:2016_uzh_cmest:bulk_modulus_calculation [2016/10/29 19:44] tmueller |
exercises:2016_uzh_cmest:bulk_modulus_calculation [2016/10/30 11:25] (current) 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 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. 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: 2016/10/30 11:25 by tmueller

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