interface_master: Python package building CSL and approximate CSL interfaces of any two lattices -- an effective tool for interface engineers

TL;DR

interface_master is a Python package that simplifies the construction of bicrystal models for various types of crystalline interfaces, aiding in simulation and analysis of these interfaces in materials science.

Contribution

It introduces a versatile Python tool capable of building CSL and approximate CSL interfaces of any two lattices, overcoming limitations of previous programs.

Findings

Supports hetero, tilt, twist, and mixed interfaces

Enables effective simulation and analysis of crystalline interfaces

Addresses limitations of existing programs

Abstract

Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective programmes are of high demand in building their CSL bicrystal models to apply periodic boundary condition. The existing reported programmes capable suffer from problems including limitation of available lattice, poor capability for making heterogeneous interfaces and requirement of none-intuitive input parameters which cannot be directly obtained from an experimental observation result for an interface. This work presents a python programme to construct bicrystal model of interfaces consisting of any two lattices, including tilt, twist, mixed, and hetero interfaces and surfaces, which will support in effective simulation and analysis of crystalline interfaces.