
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-centered 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.
Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Atomic Physics (physics.atom-ph), Physics - Chemical Physics, Physics - Data Analysis, Statistics and Probability, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Computational Physics (physics.comp-ph), Physics - Computational Physics, Data Analysis, Statistics and Probability (physics.data-an), Physics - Atomic Physics
Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Atomic Physics (physics.atom-ph), Physics - Chemical Physics, Physics - Data Analysis, Statistics and Probability, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Computational Physics (physics.comp-ph), Physics - Computational Physics, Data Analysis, Statistics and Probability (physics.data-an), Physics - Atomic Physics
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 4 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
