AFLOW4: heading toward disorder

Abstract

AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy module, based on the Euclidean transport cost between disordered and ordered material states. AFLOW4 can calculate dielectric functions to understand optical and electronic properties of disordered ceramics. The newly introduced human-readable data export feature ensures the uncomplicated incorporation of AFLOW4 in diverse automated workflows. Features relevant to high-entropy research, like prototype identification, partial occupation method, convex hull calculation, and enthalpy corrections based on local atomic environments, have been improved and exhibit substantial speed-up. Together, these enhancements represent a step forward for AFLOW as a valuable tool for research of high-entropy materials.

9 pages, 6 figures

References in corpus (6)

• Opportunities and Challenges for Machine Learning in Materials Science
• aflow.org: A Web Ecosystem of Databases, Software and Tools
• The AFLOW Library of Crystallographic Prototypes: Part 4
• Automated coordination corrected enthalpies with AFLOW-CCE
• A priori procedure to establish spinodal decomposition in alloys
• Soliquidy: a descriptor for atomic geometrical confusion

Cited by in corpus (2)

• Disorder viscosity correction approach to calculate spinodal temperature and wavelength
• High-Throughput Prediction of Exfoliable Non-van der Waals Materials from a Universal Potential