Strain energy of interface

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear all,
I’m trying to investigate the properties of interface bcc Fe/bcc Cu using ATAT, have a few questions. Please give me some help.

  1. For the constituent strain energy of a interface(such as bcc Fe/bcc Cu), I think I can calculate it via the command ‘predcs’ . my question is how can I determine the lattice lengths of the interface model in lat.in. For example, lattice length of bcc Fe is 2.866M-CM-^E, and that of the precipitate (bcc Cu) is 2.955 M-CM-^E, for a 1M-CM-^W1M-CM-^W6 interface model, in line 1 of lat.in, a b c 90 90 90', what value should I set for a, b and c? 2.In the paper "[i]First-principles study of the nucleation and stability of ordered precipitates in ternary Al-Sc-Li alloys[/i]' and Interfacial free energies, nucleation, and precipitate morphologies in Ni-Al-Cr alloys: Calculations and atom-probe tomographic experiments’, the elastic strain energy was employed to calculate the nucleation properties, does the elastic strain energy mean the epitaxial deformation energy ? If so, can ‘predcs’ get this value?

Thank you

2

predcs is not a stand alone program: it’s a plug in for maps.
gencs is probably closer to what you want.
Still, gencs does something more complex than what you need (it creates interfaces along many directions and calculates a cluster expansion). I am not sure these codes will be of any help to solve your problem.