Hello,
I am modelling a polycrystalline CoCrNi medium-entropy alloy, into which I am trying to dope Aluminium atoms using MD simulations. I am trying to replace some of the CoCrNi atoms in the grain boundary regions of my polycrystalline model with the Aluminium atoms. But I am not sure how to identify the CoCrNi atoms that are present at the grain boundary regions. How do I figure out which CoCrNi atoms lie along the grain boundary regions in order to identify them and replace them with Al atoms? Also, how do I identify the grain boundary regions (and not just the atoms present there) in general? Thank you.
Regards,
Rajesh
Do AFM and TEM analysis of your fabricated material before and after replacement with aluminium, and compare the images. You will likely see the differences from their results I hope this may help.
you can compare results of AFM and TEM of your material with and without aluminium
Dear Rajesh Ramesh, you may better first determine the GB region itself --try computing a continuous atomic density field that tells you where is the GB (that would be more than a single plane but a region). You can use a Gaussian function to approximate every single atom's contribution and then compute the overall density field (see Methods here: Article Segregation-assisted spinodal and transient spinodal phase s...
). In this way, you can choose more insightfully, for instance, which site has which density and what effect if you replace it.- Badges
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