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I am trying to find the most stable facet for a crystal, but since there are many possible choices, like (1 0 0),(1 1 0),(1 1 1),(2 1 0), etc. My questions is:

I am wondering how should I determine the potential stable facets and then do more precise calculations to verify which one is the most stable facet?

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  • $\begingroup$ Check, for example surfaxe which uses pymatgen. There's also a great article of checking multiple facets for metal surfaces $\endgroup$
    – Geoff Hutchison
    Aug 22, 2022 at 16:53
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    $\begingroup$ If you're asking about the theory of facet stability, the stability is determined by the energy E per surface area A, with the lowest E/A being preferred. Once you know E/A for each possible facet, the optimal crystal shape can be worked out using a Wulff construction: en.wikipedia.org/wiki/Wulff_construction $\endgroup$
    – Phil Hasnip
    Aug 22, 2022 at 22:33
  • $\begingroup$ @PhilHasnip could you expand/convert your comment to an answer? $\endgroup$
    – Camps ♦
    Aug 25, 2022 at 12:14
  • $\begingroup$ @Camps I'm not entirely sure whether that's the question though, I think it might be asking how you know which facets are likely candidates before doing the simulations. $\endgroup$
    – Phil Hasnip
    Aug 25, 2022 at 23:30

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