Effect of MINIMIZE command on alloys

Dear all,

Why the MINIMIZE command is effective on alloys relaxation and effectless on pure materials?



This is a very vague question whose premise I don’t think I agree with. Minimize just attempts to minimize the potential energy. That should also work for pure materials. Of course, if you start in an energy minimum, nothing will happen, but that can also be the case for an alloy.

To add to Stefan’s remark, if you are using an alloy pair style for 2 or more
elements, then the minimize command will minimize its energy.
In a geometric sense (spatially). It won’t swap atom types to find
a minimal energy configuration of atom types and coords.


Dear all,
In order to clarification my question:
Why is uniaxial chart peak higher in a RVE, when I write Minimize command in its relaxation process?( And it happens just for alloys)

Which code is reliable?

Thanks in advance,

1.in (1.6 KB)

2.in (1.65 KB)

stress-strain.xlsx (14.3 KB)