Steve et al.
I am interested to simulate TiAlN deformation. Literature suggest that the stoichiometry is strictly 1:1 between (Ti+Al) and N meaning thereby that Ti2Al2N is the material which is a real world material. Thermodynamically on the other hand, Ti4AlN3, Ti2AlN and Ti3AlN are stable in that order:
My first question is:
(1) where can I find the crystal structure of this complex material?
(2) Which potential function may be used. Literature is available to simulate TiN alone (MEAM 2NN) or TiAl (EAM alloy) but I could not find a reliable (single) potential to simulate TiAlN?
Advice will be sincerely appreciated.