[Pw_forum] Zr supercell

Mostafa Youssef mostafa.youssef at aucegypt.edu
Mon Feb 5 20:20:08 CET 2018

Dear Krishnendu,

If you model the alloy using a unit cell, then you are modeling a very high
Nb concentration ordered alloy.

Take HCP unit cell having two Zr atoms. If you replace one with Nb, then
you get 50%-50% Zr-Nb.

There is no way to avoid forming a supercell of Zr (Say 54 atoms) and then
replace one with Nb.

AUC, New Cairo, Egypt
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