Generating Periodic Grain Boundary Structures: Algorithm and Open-Source Python Library

Abstract

An algorithm implemented in an open-source python library was developed for building periodic coincidence site lattice (CSL) grain boundary models in a universal fashion. The software framework aims to generate tilt and twist grain boundaries from cubic and tetragonal crystals for ab-initio and classical atomistic simulation. This framework has two useful features: i) it can calculate all the CSL matrices for generating CSL from a given Sigma (Σ) value and rotation axis, allowing the users to build the specific CSL and grain boundary models; ii) it provides a convenient command line tool to enable high-throughput generation of tilt and twist grain boundaries by assigning an input crystal structure, Σ value, rotation axis, and grain boundary plane. The developed algorithm in the open-source python library is expected to facilitate studies of grain boundary in materials science. The software framework is available on the website: aimsgb.org.

arXiv comment13 pages, 7 figures, 1 table

References in corpus (4)

• Grains and grain boundaries in highly crystalline monolayer molybdenum disulfide
• AFLOW: An automatic framework for high-throughput materials discovery
• Structural phase transformations in metallic grain boundaries
• Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries

Cited by in corpus (9)

• Engineering of Atomic-Scale Flexoelectricity at Grain Boundaries
• Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li${}_6$PS${}_5$Cl using machine-learning interatomic potentials
• First-Principles Investigation of Grain Boundary Effects on Fluorine-Induced Initial Corrosion of NiCr Alloys
• Magnetic bond-order potential for iron-cobalt alloys
• Boundary Plane-Oriented Grain Boundary Model Generation
• Multiscale Modeling of Abnormal Grain Growth: Role of Solute Segregation and Grain Boundary Character
• Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation
• Spall strength of symmetric tilt grain boundaries in 6H silicon carbide
• Atomistic Mechanisms of Stress-Dependent Molten Salt Corrosion in NiCr Alloys