Alloy informatics through ab initio charge density profiles: Case study of hydrogen effects in face-centred cubic crystals

Abstract

Materials design has traditionally evolved through trial-error approaches, mainly due to the non-local relationship between microstructures and properties such as strength and toughness. We propose ‘alloy informatics’ as a machine learning based prototype predictive approach for alloys and compounds, using electron charge density profiles derived from first-principle calculations. We demonstrate this framework in the case of hydrogen interstitials in face-centred cubic crystals, showing that their differential electron charge density profiles capture crystal properties and defect-crystal interaction properties. Radial Distribution Functions (RDFs) of defect-induced differential charge density perturbations highlight the resulting screening effect, and, together with hydrogen Bader charges, strongly correlate to a large set of atomic properties of the metal species forming the bulk crystal. We observe the spontaneous emergence of classes of charge responses while coarse-graining over crystal compositions. Nudge-Elastic-Band calculations show that RDFs and charge features also connect to hydrogen migration energy barriers between interstitial sites. Unsupervised machine-learning on RDFs supports classification, unveiling compositional and configurational non-localities in the similarities of the perturbed densities. Electron charge density perturbations may be considered as bias-free descriptors for a large variety of defects.