I am a newcomer to MD simulations,so my questions may be at a basic level,but I appreciate your understanding.
I would like to simulate solid-solid phase transitions using MD simulations.To begin with, I need to establish a layer structure,but I'm unsure about how to construct a single layerwhen the lattice constants of this structure vary significantly.
For reference,structure 1 has a space group of (R-3), with a=b=38.4 Å, C=5.6 Å (alpha, beta, gamma=90, 90, 120).Structure 2 corresponds to space group (R-3) with a=b= 16.6 Å, c= 5.5 Å (alpha, beta, gamma=90, 90, 120).
Since the lattice constants of the two structures differ significantly,in order to match the structures and construct layers,should I consider creating a large supercell layer with lattice constants a and b as common multiples, for example, a=b=115 Å?Would this be the optimal approach for performing simulations?