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ufsowa / mcdif

Monte Carlo based alghoritms used to simulate thermodynamic and kinetic properties of the alloys
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interface criteria #15

Closed ufsowa closed 8 years ago

ufsowa commented 8 years ago

It is important if dislocation cross interface.

It will add extra amount or remove or slow down total flux.

In pure case when on the left vacancies are removed and on the right vacancies are added. It work perfect.

But, If you imagine that locally on the left side vacnacy have to be added, then you have increase of total flux anyway.

ufsowa commented 8 years ago

This require that position of interface in known.

ufsowa commented 8 years ago

Question is, include this movement in the count or not? What does theory say about this?

ufsowa commented 8 years ago

Maybe it is not a big effect?

ufsowa commented 8 years ago

Solution of that problem is to allow system to deal be itself. So, this extra atom will diffuse to this flock of non-equlibrium vacancies.

To allow to do this, larger error level must be implied to C_eq +/- c.

Just to not bother with single vacancies.

:facepunch:

ufsowa commented 8 years ago

I can add condition, that, if dV is lower by 1/2 do nothing.

in opcja::do_equi()

:facepunch:

ufsowa commented 8 years ago

In case of really low vacancy concentration, different criteria for equlibration start required. From Svoboda model was faine.