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Bad quality simulated patterns for AuCu #169

Open Abhijith-Payattuvalappil opened 1 year ago

Abhijith-Payattuvalappil commented 1 year ago

Hi everybody,

I am trying to simulate the EBSD patterns for disordered (FCC) and ordered (L10) AuCu, which contains a heavy element, Au. As shown in the Wiki, I tried to increase the BetheParameters by 10-20% and even up to 100%. But I'm always getting bad-quality patterns after the simulation. The result was the same when I tried to simulate the patterns for elemental Au.

Do I need to consider parameters other than BetheParameters for heavy elements like Au?

I'm looking forward to your comments and suggestions.

Thanks, Abhijith

hakonanes commented 1 year ago

Hi @Abhijith-Payattuvalappil, can you show what you mean by "bad-quality patterns"? I must say I've never changed the default Bethe parameters when doing simulations myself, so I cannot give any suggestions regarding those...

I'm not familiar with the L1_0/tetragonal <-> L1_2/cubic transition. Out of curiosity, are these (CuAu, L1_0 and Cu3Au, L1_2) the structures you simulate?