Hi guys,
I am currently learning how to use molecular dynamics software as part of my Masters and I am trying to model the crystal structures of the different phases for a Copper and Zirconium alloy. I already know what phases are present in this alloy, however I have no information regarding the crystal structure of each phase and the coordinates of the atoms within this structure.
For instance, I already that the CuZr phase corresponds to a B2 and a B1 crystal structure, however I don't have any information regarding the rest of the phases. Would any of you know where to get this information?
These are the different phases, which I have taken from a phase diagram:
Cu9Zr2
Cu51Zr14
Cu8Zr3
Cu2Zr
Cu10Zr7
CuZr
Cu5Zr8
CuZr2
I highly appreciate your help.
Many thanks!
Fabian
