On Fri, Mar 14, 2014 at 09:29:27AM +0100, Stefaan Cottenier wrote:
>
> This is a typical numerical annoyance -- the enthalpy curves of both
> phases are shallowly intersecting. And plotting the difference as a
> function of pressure is tricky because you don't have the same pressure
> grid fo
On Thu, Mar 13, 2014 at 09:43:02PM -0700, MAHDI SALMANI HIRMAND wrote:
> Dear Prof. Blaha,
> I am studying possible pressure-induced transition for some compounds.
> stefaan guide me how i can calculate Gibbs energy and find the pressure.
>
> He told me "you can easily calculated the enthalpy H=E+
This is a typical numerical annoyance -- the enthalpy curves of both
phases are shallowly intersecting. And plotting the difference as a
function of pressure is tricky because you don't have the same pressure
grid for both phases.
However, as you have all parameters of the (Birch-)Murnaghan
Dear Prof. Blaha,
I am studying possible pressure-induced transition for some compounds.
stefaan guide me how i can calculate Gibbs energy and find the pressure.
He told me "you can easily calculated the enthalpy H=E+PV using case.eosfit and
case.eosfitb. Repeat for the second phase, and see at w
On Thu, Feb 27, 2014 at 02:31:21AM -0800, MAHDI SALMANI HIRMAND wrote:
> Dear Dr. Stefaan,
> Thanks for your reply.
> Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which
> DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1(
> Volume of two phases at optimi
Dear Dr. Stefaan,
Thanks again.
Can you give me a simple example?
With best,
Mahdi
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien
I found Energy (Ryd/atom) for different volume (bohr^3/atom) from EOS.
then by using data within case.eosfitb i calculated H=E+PV.
I converted the unit of Energy to Jules and Pressure to (Pa=N/m^2) and
volume to (meter^3) till the unit of H be Jules.
after that i plotted The Curve of H vs. Press
Dear Dr. Steffan,
Thanks,
I did it.
I found Energy (Ryd/atom) for different volume (bohr^3/atom) from EOS.
then by using data within case.eosfitb i calculated H=E+PV.
I converted the unit of Energy to Jules and Pressure to (Pa=N/m^2) and volume
to (meter^3) till the unit of H be Jules.
after tha
Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which
DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and
DeltaV=V2-V1( Volume of two phases at optimized volume)
Is it correct?
No. The phase transition does not happen from the optimized volume of
phase 1 to the optimi
Dear Dr. Stefaan,
Thanks for your reply.
Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which
DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1(
Volume of two phases at optimized volume)
Is it correct?
usually in paper, they find possible pressure-induced
Can we calculate a possible pressure-induced transition from one
structure to another structure from common tangent at optimized
volume(Energy and volume) of two structures?
Yes.
Google for "DFT pressure-induced phase transition", and you will find
many examples.
Stefaan
_
Dear Wien2k user,
Please guide me.
Can we calculate a possible pressure-induced transition from one structure to
another structure from common tangent at optimized volume(Energy and volume) of
two structures?
With best,
Mahdi
___
Wien mailing list
Wien
12 matches
Mail list logo
