Calculation of pressure dependent mechanical properties

[Kashif]

Hi everyone
Can anyone guide me how that we can calculate pressure dependent mechanical properties?

[KK]

Hi

can you be more elaborate your needs, or which properties etc.? may be some people would try to help

Regards

[Yeddukondalu Neelam]

Dear Kashif,

     We have developed a Finite Pressure Temperature Elastic (FPTE) package (written in python by Dr. Mahdi Davari) which is interfaced with VASP (very user friendly).  FPTE computes 2nd order elastic constants of any crystal system based on stress-strain method and the stress is calculated using VASP and derives the polycrystalline mechanical properties. 

1) If you need only pressure dependent mechanical properties at 0 K, you can use DFT (VASP) + FPTE

2) 1) If you need pressure and/or temperature dependent mechanical properties, you have to use MD (VASP) + FPTE, which is computational expensive though.

You can install it with a simple command

 pip install FPTE

The following links might be useful to explore more on the FPTE package

https://pypi.org/project/FPTE/

https://github.com/MahdiDavari/FPTE

Thanks and regards

Neelam Yedukondalu, Ph.D.

Postdoctoral Associate,

Computational Materials Discovery Laboratory,

Department of Geosciences, Stony Brook University, 

Stony Brook, NY-11794, USA

On Wed, Aug 12, 2020 at 12:45 AM Kashif <kashif.h...@gmail.com> wrote:

Hi everyone
Can anyone guide me how that we can calculate pressure dependent mechanical properties?

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