Universal correlation between electronic factors and solute-defect interactions in bcc refractory metals
arXiv:1805.10760 · doi:10.1038/s41467-019-12452-7
Abstract
The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries play an essential role in determining physical, chemical and mechanical properties of solid-solution alloys. Here we present a universal correlation between two electronic factors and the solute-defect interaction energies in binary alloys of body-centered-cubic (bcc) refractory metals (such as W and Ta) with transition-metal substitutional solutes. One electronic factor is the bimodality of the d-orbital local density of states for a matrix atom at the substitutional site, and the other is related to the hybridization strength between the valance sp- and d-bands for the same matrix atom. Remarkably, the correlation is independent of the types of defects and the locations of substitutional sites, following a linear relation for a particular pair of solute-matrix elements. Our findings provide a novel and quantitative guidance to engineer the solute-defect interactions in alloys based on electronic structures.
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