ARTEMIS: Ab initio Restructuring Tool Enabling the Modelling of Interface Structures

Abstract 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. Program summary Program Title: ARTEMIS CPC Library link to program files: https://dx.doi.org/10.17632/5bcrh67xty.1 Developer’s repository link: http://www.artemis-materials.co.uk/ Licensing provisions: CC BY NC 3.0 Programming language: Fortran 2003 Nature of problem: Construction and identification of the interface between any two crystals. Complicating factors include the choice of Miller planes, alignment of the two crystals and potential intermixing of them. Solution method: This problem is tackled by generating sets of interface structures that allow the user to explore the energy space using atomic simulations in order to identify the most favourable interface to form between two such crystals. Additional comments: The source code and working examples can be found in the compressed file obtainable from http://www.artemis-materials.co.uk/ . The code has been tested and developed using the GNU 7.2.0 and the Intel 17.0.4 Fortran compilers on Unix/Linux operating systems.