Evaluate phase stability of a material.

ashish dabral ashishd... at gmail.com
Wed May 3 12:35:44 UTC 2017


I would like to know how I can find if a particular material phase is 
stable or not.
I have a material, say A, that shows layers of some phase B inside A in the 
of lamellae. B can be monolayers or more but mostly A appears in the 
I would like to know how I can test the stability of the phase B using CP2K?
I just want to know if B can really exist on its own or is an intermediate 
phase between
A and some other form of the same material C. 

The question seems rather general but I am looking for a general procedure 
to develop
a routine for testing such a scenario.

Thanks in advance for your inputs.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170503/0704b4b2/attachment.htm>

More information about the CP2K-user mailing list