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Preprint
Universal correlation between electronic factors and solute-defect interactions in bcc refractory metals
arXiv.org
15 Jan 2019
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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Details
- Title
- Universal correlation between electronic factors and solute-defect interactions in bcc refractory metals
- Creators
- Yong-Jie HuGe ZhaoBaiyu ZhangChaoming YangZi-Kui LiuXiaofeng QianLiang Qi
- Publication Details
- arXiv.org
- Resource Type
- Preprint
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Other Identifier
- 991021931770304721