On 05/13/2011 07:58 AM, [email protected] wrote:
The closest thing to bulk modulus in hcp is obtained by varying all the cell dimensions simultaneously and homogeneously and monitoring the pressure while doing that. Then P = B \delta V / V.
I usually obtain the bulk modulus by fitting the Birch–Murnaghan equation of state.
But it seems that the P = B \delta V / V is more simple in form than Birch–Murnaghan equation of state. I've two issues about this method:
1- Comparison with the results with Birch–Murnaghan equation of state, which is more accurate?
2- Can this method also be applied to other crystal structures other than hcp?
Regards. -- Hongyi Zhao <[email protected]> Institute of Semiconductors, Chinese Academy of Sciences GnuPG DSA: 0xD108493
