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Bulk Modulus from DFT results

  1. Oct 13, 2008 #1
    1. The problem statement, all variables and given/known data
    I have been asked to calculate the bulk modulus for a carbon dioxide solid from data I have calculated. I have made a quick plot of unit cell size vs pressure (sorry for no labels, unit cell is Y axis as square angstroms, and pressure is in GPa), which looks ok.


    2. Relevant equations
    I have been told to fit it to the Birch-Murnaghan equation of state but that is where it all falls over (I'm a chemist completely out of my depth).

    I have been told I can also "You can finite difference the pressure vs volume at low pressure to get dP/dV and then the BM can be got from BM = - V(dP/dV)", but I am not sure what that actually means.

    I'm not fussed which method I use, the room for error on this particular example is acceptable at around 50 GPa (It will tell me if I am even remotely close to having what i want, which is 350 GPa).

    3. The attempt at a solution
    It seems that most people do it with scripts, but most I have seen rely on preforming thier own calculations to get the raw data. As a condition of this project I have to use a specific application, which seems to be the easy part.

    Thanks for any advice, I can't seem to make any sense from any papers I have read so far, and it is starting to look a little sad.
  2. jcsd
  3. Oct 13, 2008 #2


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    Staff Emeritus
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    Homework Helper

    An important question is, what is the unit cell's volume given your square-Angstrom values?

    If you can get that, then a curve fit will give you dV/dP at any pressure.

    Once you have dV/dP, then use your equation to get BM.
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