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ksyang2013 / aimsgb

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
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GBs along [110] direction #12

Open YongliangOu opened 7 months ago

YongliangOu commented 7 months ago

Hi,

I have a quick question about the GBs generated along [110] direction. I saw in many papers that the tilt angle range is [0, 180] degree. But from the code, it seems the rotation angles until Sigma227 are less than 85 degree.

Specifically, from the figure here https://www.tf.uni-kiel.de/matwis/amat/def_en/kap_7/backbone/r7_1_2.html it shows Sigma3 along [110] rotation axis has two tilt angles, one is 70.53 and the other is 109.47, while from the code I cannot generate the Sigma3 GB with tilt angle 109.47. How should I understand it?

Thanks in advance for your help!

Best regards, Yongliang Ou

jic198 commented 7 months ago

Hi @YongliangOu

Thank you for your question. The discrepancy may come from how the angle is defined. In our code, there are two tilt GB for Sigma3 [110] with different GB planes. So maybe one of the Sigma3 [110] GBs corresponds to the GB with a 109.47 tilt angle? I would suggest to generate GBs from our code, compare them with the reported structures and see if they make sense. Let me know if you have additional questions.