A program, ARTEMIS, has been developed for the study of interface structures. This software allows for the generation of interfaces by identifying
lattice matches between two parent crystal structures. To allow for further
exploration of the energetic space of the interface, multiple surface terminations parallel to the Miller plane, ...
A program, ARTEMIS, has been developed for the study of interface structures. This software allows for the generation of interfaces by identifying
lattice matches between two parent crystal structures. To allow for further
exploration of the energetic space of the interface, multiple surface terminations parallel to the Miller plane, interface alignments and intermixings are
used to generate sets of potential interfaces for each lattice match. These
interface structures can then be used in atomic simulations to determine the
most energetically favourable interface. The software reported here can help
to both drastically reduce the work of generating and exploring interfaces,
and aid in understanding of how the interface structure influences the subsequent properties. Using several test cases, we demonstrate how ARTEMIS
can both identify the location of an interface in existing structures, and
also predict an optimum interface separation based upon the parents’ atomic
structures, which aims to accelerate and inform the study of interface science.
