Author Topic: Question re: Chemical short range order (CSRO) parameter  (Read 864 times)

jpencer

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Question re: Chemical short range order (CSRO) parameter
« on: October 27, 2017, 10:30:15 PM »
Hey Folks

What do you recommend as the best way to calculate the chemical short range order (CSRO) parameter, (Warren and Cowley Phys, Rev 77, 669, 1950), e.g., for atom pairs in the first coordination shell for fcc Fe/Ni/Cr?

Thanks,
Jer
« Last Edit: October 27, 2017, 10:43:33 PM by jpencer »

Alexander Stukowski

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Re: Question re: Chemical short range order (CSRO) parameter
« Reply #1 on: October 28, 2017, 10:11:50 PM »
Hi Jer,

Ovito doesn't have a built-in function for calculating the Warren-Cowley SRO, but it should not be too difficult to implement the calculation as a user-defined Python script modifier.

I would first use the Create Bonds modifier of OVITO to build a list of nearest neighbour bonds. Then all the user-defined analysis script would have to do is iterate over the bond list and do the counting of bond types.

I don't have such a script immediately ready for you. But I could support you as needed in writing it.

-Alex