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

Yong Jie Hu, Ge Zhao, Baiyu Zhang, Chaoming Yang, Mingfei Zhang, Zi Kui Liu, Xiaofeng Qian, Liang Qi

Research output: Contribution to journalArticle

1 Citation (Scopus)

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 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. 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.

Original languageEnglish (US)
Article number4484
JournalNature communications
Volume10
Issue number1
DOIs
StatePublished - Dec 1 2019

Fingerprint

refractory metals
Refractory metals
solutes
Metals
Defects
Matrix Bands
defects
electronics
Atoms
interactions
matrices
atoms
Binary alloys
binary alloys
Dislocations (crystals)
Vacancies
Electronic structure
Transition metals
Grain boundaries
grain boundaries

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)

Cite this

Hu, Yong Jie ; Zhao, Ge ; Zhang, Baiyu ; Yang, Chaoming ; Zhang, Mingfei ; Liu, Zi Kui ; Qian, Xiaofeng ; Qi, Liang. / Local electronic descriptors for solute-defect interactions in bcc refractory metals. In: Nature communications. 2019 ; Vol. 10, No. 1.
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Local electronic descriptors for solute-defect interactions in bcc refractory metals. / Hu, Yong Jie; Zhao, Ge; Zhang, Baiyu; Yang, Chaoming; Zhang, Mingfei; Liu, Zi Kui; Qian, Xiaofeng; Qi, Liang.

In: Nature communications, Vol. 10, No. 1, 4484, 01.12.2019.

Research output: Contribution to journalArticle

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AU - Hu, Yong Jie

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AU - Qian, Xiaofeng

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