[Pw_forum] how to calculate elastic constants
flux_ray12 at 163.com
Thu Jun 30 09:53:13 CEST 2011
For the 1st question( elastic constants' calculations), you can read these papers (or chanpters of a book):
1-> M.J. Mehl, B.M. Klein, D.A. Papaconstantopoulos, in: J.H. west-Book, R.L. Fleisher(Eds.), Principles Intermetallic Compounds, vol. 1, Wiley, New York, 1995 (Chapter 9)
2-> M.J. Mehl, J.E., Osburn, D.A. Papaconstantopoulos, B.M. Klein, Phys. Rev. B 41(1990) 10311
CMC Lab, MSE, SNU, Seoul, S.Korea
At 2011-06-30 10:40:56，"bamidele ibrahim" <bamideleibrahim at yahoo.com> wrote:
I have two questions which i needed an assistance on how to go about it. I will be delighted if anybody in the forum can come to my aid.
The first question goes as:
How can i calculate the elastic constants(C11,C12 and C44) at (0 K) and (0 GPa) of a semiconductor compound using pwscf ?.
The second question:
In studying the phase transition, we need to analysed the enthalpy variation with pressure. Where the enthalpy(H) = E + PV. So, how can this be implemented using pwscf?
These are my questions.
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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