[Pw_forum] how to model the effect of pressure on atomic volumes of Mg and Ti

[Giuseppe Mattioli]

Dear Ali

> My question is in general, is QE able to help us with such modeling at all?

Short answer: yes, it is

> They did nice modeling using a method called DFT. I am not familair with
> this kind of simulations at all.

Strong recommendation: do not start with complex simulations such as  
those necessary to carry out your project! You likely need to start  
from the very beginning (e.g., basic and advanced books on density  
functional theory) and then to practice with simple tutorials. A  
skilled colleague/supervisor can generally help a lot to speed up the  
process.

HTH
Giuseppe

Quoting Alireza Rezvani <arezvani at uwaterloo.ca>:

> Hello all,
>
> Dear Giuseppe and Lorenzo,
>
> Thanks for your prompt feedback, I appreciate it. This is Ali, PhD from
> University of Waterloo, Canada.
>
> We are working on development of Mg and Ti alloying. This system is almost
> immiscible in equilibrium condition, so we want to use pressure to
> facilitate alloying.
>
> I actually got this idea from this paper:
>
> "Beating the miscibility barrier between iron group elements and magnesium
> by high-pressure alloying"
>
> They did nice modeling using a method called DFT. I am not familair with
> this kind of simulations at all. I have no idea how they did their
> modelling, but in their paper, they tracked the effect of pressure on
> atomic volumes of Mg and Fe up to 300 GPa. They found that at certain
> pressures, the atomic volume difference between two atoms become less than
> 15% and facilitates the alloying. In fact they found this reduction in
> atomic volume difference is pretty much about Mg. Mg has much greater
> compressability than Fe upon application of pressure.
>
> My question is in general, is QE able to help us with such modeling at all?
> I want to make sure if it worth for me to spend time and learn this
> simulations.
>
> Thanks all
> Best Regards
>
> Alireza Rezvani
> PhD. University of Waterloo.



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>