I am doing the DICTRA simulation for AL12MG17_A12 phase.
But this phase is not available in any of the mobility databases. Can anyone suggest me where I can find the mobility data for this phase, or is it possible to proceed further without it?
without mobility data you cannot proceed further in DICTRA and it is also not advisable. It is better to depend on first principle based calculations to determine mobility details of particular phase and then plugged with DICTRA to proceed further.
It depends completely on the problem. If diffusion through the al12mg17_a12 phase is rate determining, then you shouldn't. If it isn't, or not to any large degree, then there are some options: assume that you can ignore the diffusion through the phase or find estimates of tracer/impurity diffusivities in the literature and use those.
Dear Khausik Narasimhan
It depends on the problem. If diffusion through the phase of interest is rate determining, then you shouldn't as that will basically have a huge impact on the diffusion behavior. If it isn't, or not to any large degree, then there are some options: assume that you can ignore the diffusion through the phase or find estimates of tracer/impurity diffusivities in the literature and use those. Or you can use DFT calculations to estimate the mobility/ diffusion data and use it in conjuction with DICTRA.
Hope it will be of help.
Regards,
GM
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