ARTEMIS: Ab initio restructuring tool enabling the modelling of interface structures

Ned Taylor, Frank Davies, Isiah Rudkin, Conor Price, Ed Chan, and Steve Hepplestone have published an article detailing the group’s first large-scale commercial scientific software package, ARTEMIS. This work was led by Ned, Frank and Steve, with help from the entire ARTEMIS research group. Isiah aided in development of crucial modules and subroutines of the program during his Summer project with the group.

In this article, the authors detail the workflow of ARTEMIS, in addition to the methods and capabilities of its major subroutines: Lattice Matching, Surface Terminations, Interface Identification, Interface Shifting, and Intermixing. ARTEMIS can be used to generate a set of potential interfaces between any two given crystals, which are provided by the user. These structures can then be modelled using first principles or empirical modelling tools to identify the most energetically interface.

This software package has great potential to aid scientists in studying interface structures by reducing the time taken to explore then, as well as potentially removing human bias from the study. ARTEMIS identifies lattice matches within user-specified tolerances and shifts the two materials to compensate for missing bonds at the interface. To introduce the concept of diffusion, intermixing can be performed across the interface, which can relieve interface strain.

The software is freely available via this link: http://www.artemis-materials.co.uk

To find out more, follow the link to the article: https://doi.org/10.1016/j.cpc.2020.107515

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