elfab90 Posted February 24, 2017 Share Posted February 24, 2017 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 Link to comment Share on other sites More sharing options...
John Cuthber Posted February 24, 2017 Share Posted February 24, 2017 Have you googled them?http://materials.springer.com/isp/crystallographic/docs/sd_1300485 1 Link to comment Share on other sites More sharing options...
Nature Geek Posted February 27, 2017 Share Posted February 27, 2017 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. 1 Link to comment Share on other sites More sharing options...
elfab90 Posted April 13, 2017 Author Share Posted April 13, 2017 Great, okay thank you very much! Link to comment Share on other sites More sharing options...
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