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

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.本研究开发了一款用于界面结构研究的程序ARTEMIS。该软件可通过识别两种母相晶体结构间的晶格匹配关系，生成界面结构。为进一步探索界面的能量空间，本软件针对每一组晶格匹配结果，采用多个平行于米勒晶面（Miller plane）的表面终止态、界面取向以及界面互混方式，生成一系列潜在界面候选集。随后可将这些界面结构用于原子尺度模拟，以筛选出能量最优的界面结构。本软件不仅可大幅降低界面生成与探索的工作量，还能助力研究者理解界面结构如何影响后续材料性能。通过多个测试案例，本研究验证了ARTEMIS可实现两项功能：一是识别现有结构中的界面位置，二是基于母相原子结构预测最优界面间距，旨在加速界面科学的研究进程并为其提供理论支撑。