Random Generation of Lattice Structures with Short-Range Order

Thermodynamically driven short-range order (SRO) is known to exist in multi-component alloys and can influence their mechanical properties. Atomistic mesoscale simulations are frequently used study the effects of SRO, but introducing SRO into lattice usually requires costly Monte Carlo simulations. Here, we develop a novel method open-source code create lattices with specified parameters that be as inputs interaction dislocations or other deformation mechanisms. The method, through informed swapping (OTIS), uses statistical smart procedure from an initially random lattice. We illustrate use OTIS on ternary quinary equimolar both BCC FCC hundreds thousands atoms. computation time size scaling discussed. As example application generated incorporated phase-field dislocation dynamics loop growth.