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Hey all,

I was trying to calculate the elastic constants of tungsten (C11,C12 and C44). I varied the size of the unit cell in one direction(a), thereby causing a strain of 1% on either side of the stable lattice constant (a0). I then calculated the elastic constant (c11) as

c11 = 2*(U - U0)/( V * e^2)

where U is the energy obtained by ab-initio calculations. U0 is the minimum energy corresponding to the minimum lattice constant, V is the volume corresponding to unit cell ( ao*ao*a) and e is the strain.

I expected a constant value over the range of variables , but i am getting quite a big scatter in the data. Is there something i am doing wrong?

Also is there any other direct way of calculating the elastic constants?

Thanks

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