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

Have you googled them?
http://materials.springer.com/isp/crystallographic/docs/sd_1300485

Phase diagrams should have references to the paper(s) where the work was done on that system. Look up those original references; they may have more data on the crystal structures of those various phases.

Great, okay thank you very much!