7 papers · 1 filter
The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations
Michael J. Mehl, Mateo Ronquillo, David Hicks +7
At ambient pressure tin transforms from its ground-state semi-metal -Sn (diamond structure) phase to the compact metallic -Sn phase at 13C (286K). There may be a furt…
Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search
Patrick Avery, Xiaoyu Wang, Davide M. Proserpio +5
Good agreement was found between experimental Vickers hardnesses, , of a wide range of materials and those calculated by three macroscopic hardness models that employ t…
The AFLOW Library of Crystallographic Prototypes: Part 2
David Hicks, Michael J. Mehl, Eric Gossett +5
Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce…
AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis
Corey Oses, Eric Gossett, David Hicks +10
prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically-competing structures at formation conditions. Lar…
AFLOW-SYM: Platform for the complete, automatic and self-consistent symmetry analysis of crystals
David Hicks, Corey Oses, Eric Gossett +6
Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials dev…
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…