Quinary SQS

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear avdw,
ATAT has been used by Zaddach et al. to produce the special quasirandom structure of high entropy alloys of Ni-Fe-Cr-Co-Mn (JOM, Vol. 65, No. 12, 2013). I`m now trying to construct a similar SQS of another kind of HEA consist of 35 atoms by MCSQS code. I am wondering how long would it take to generate a quinary equiatomic supercell with 35 atoms in it? (16-core workstation)

2

Dear,
I want to know how to write the rndstr.in of Ni-Fe-Cr-Co-Mn ?Please give me your rndstr.in?Thank you.

3

I have no idea. You should get a rough solution very quickly (<10 min) and then a better one could come hours later. But this is just a generic answer. The algorithm is random, so it’s hard to guarantee a certain termination time!

4

rndstr.in of Ni-Fe-Cr-Co-Mn:

1 1 1 90 90 90
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0 0 0 Ni=0.2,Fe=0.2,Cr=0.2,Co=0.2,Mn=0.2
5

Hi,
Did you got a good rndstr.in?