Author Topic: Interface Relaxation  (Read 13 times)

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Offline AsifShah

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Interface Relaxation
« on: Yesterday at 07:30 »
Dear Admin,
Are these methods same or different? (Kindly mention the difference if any) {Assume A & B are pre-relaxed before building interface}
Method 1: I make interface between two materials A & B using interface builder with a strain of 3%. Then I do interface relaxation using DFT keeping layers away from interface as rigid.

Method 2: I make interface between two materials A & B using interface builder with a strain of 0.8% (using large supercell). Then I do interface relaxation using DFT keeping layers away from interface as rigid.

Method 3: I just drag & drop two materials with (say) 4x4  supercell in builder & adjust interface distance to some value from experiments. Then perform a full DFT optimization.

Will all methods yield same end configuration? Also, how is method 3 different from 1 & 2 and if it is same what is then the purpose of interface builder?
« Last Edit: Yesterday at 07:32 by AsifShah »