Hi, I would like to make a 5-component alloy lattice which is equiatomic compositions.
(ABCDE; A:B:C:D:E = 1:1:1:1:1)
I think mmaps can be used to bulid that system.
But I don’t understand how to define concentration in crange.in.
Anyone can explain me about this?
Thank you.
It’s not a good idea to build a cluster expansion (CE) only for one composition. You should include at least a small range around the composition of interest. This ensures the CE won’t predict spurious phase separations etc.
Your crange.in could be:
1*A<=0.3
1*A>=0.1
1*B<=0.3
1*B>=0.1
1*C<=0.3
1*C>=0.1
1*D<=0.3
1*D>=0.1
1*E<=0.3
1*E>=0.1
Of course, the 0.1 and 0.3 are not magic numbers, other combinations that bracket 0.2 would work too. Avoid the temptation to use very small margins like 0.19 and 0.21: this will slow down the CE construction process.