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ORNL-CEES / thermochimica

Computational library for chemical thermodynamics and phase equilibrium calculation. Multiphysics and standalone estimations of chemical state and constitutive and transport properties.
BSD 3-Clause "New" or "Revised" License
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New data for YH #147

Closed tophmatthews closed 11 months ago

tophmatthews commented 12 months ago

Reason. I've been testing out Thermochimica integration with MOOSE (via @dschwen 's helpful pointers) for metal hydrides in NEAMS. I've been testing out the Zr-H model capabilities, which are extensive. Is it possible to add Y-H into the data already available? I believe the necessary information is in FactPS.

Proposed Solution Add Y-H into current databases in /data.

Impact This will enable coupling with MOOSE tools for metal hydride modeling.

Additional context The MOOSE integration makes the strong case for including Thermochimica information for a host of simulations, as long as data is available. Happy to help implementation as well, thanks!

parikshitbajpai commented 12 months ago

@markuspiro and @dschwen can better judge but imo adding the Y-H datafile in data/ might lead to copyright issues. I think we can generate the datafile and use it without adding to the repo. Would that work for you @tophmatthews? I'll also try to find a open-source database for the system.

tophmatthews commented 12 months ago

Ah perhaps there are problems there with copyright issues. What would be an alternative? Can you point me towards the appropriate licensing contacts to license the relevant databases? Do you all use the FactSage databases? Thanks!

parikshitbajpai commented 12 months ago

You should get call / email from Markus soon. The way we have done this usually is to use databases that are publicly available or generate a *.dat format datafile from FactSage and use it locally without checking it into the repo. Markus knows the licensing aspect better so he can let you know what the best way might be.

tophmatthews commented 12 months ago

Awesome, Thanks!

parikshitbajpai commented 11 months ago

Having talked with @markuspiro, I believe he is working on getting this data file to @tophmatthews. I'll close this issue for now since we won't be adding the file to the repo.