Extending polyhedral template matching


I am trying to identify alloy structures by polyhedral template matching method in OVITO. But I encountered some problems:

  1. Identifying alloy structures for multi-element alloys. e.g. AB (A = V, B = Co, Ni).
  2. Extend polyhedral template matching to identify other alloy structures (e.g. L11 structures).

Thank you so much.

Could you specify what problems you ran into while trying to extend the functionality of the Polyhedral template matching modifier?

For example, I tried to identify the chemical-order structures with an L10 crystal structure and a chemical formula of “AB” in VCoNi alloy.Here, “A” represents V, and “B” could be either Co or Ni. Then, PTM failed to characterize such structures because it only considers binary alloys.