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

[Alireza Rezvani]

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.
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