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Title: Local electronic descriptors for solute-defect interactions in bcc refractory metals
Abstract

The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries are essential in determining alloy properties. Here we present a general linear correlation between two descriptors of local electronic structures 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 descriptor is the bimodality of thed-orbital local density of states for a matrix atom at the substitutional site, and the other is related to the hybridization strength between the valancesp-andd-bands for the same matrix atom. For a particular pair of solute-matrix elements, this linear correlation is valid independent of types of defects and the locations of substitutional sites. These results provide the possibility to apply local electronic descriptors for quantitative and efficient predictions on the solute-defect interactions and defect properties in alloys.

Authors:
; ; ; ; ; ; ;
Award ID(s):
1825538
Publication Date:
NSF-PAR ID:
10154169
Journal Name:
Nature Communications
Volume:
10
Issue:
1
ISSN:
2041-1723
Publisher:
Nature Publishing Group
Sponsoring Org:
National Science Foundation
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