Journal article
Local electronic descriptors for solute-defect interactions in bcc refractory metals
Nature communications, v 10(1), pp 4484-11
02 Oct 2019
PMID: 31578329
Featured in Collection : UN Sustainable Development Goals @ Drexel
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.
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Details
- Title
- Local electronic descriptors for solute-defect interactions in bcc refractory metals
- Creators
- Yong-Jie Hu - Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USAGe Zhao - Pennsylvania State UniversityBaiyu Zhang - Texas A&M UniversityChaoming Yang - University of Michigan–Ann ArborMingfei Zhang - University of Michigan–Ann ArborZi-Kui Liu - Pennsylvania State UniversityXiaofeng Qian - Texas A&M UniversityLiang Qi - University of Michigan–Ann ArborLawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Publication Details
- Nature communications, v 10(1), pp 4484-11
- Publisher
- Springer Nature
- Number of pages
- 11
- Grant note
- University of Michigan; University of Michigan System CMMI-1825538; OAC-1835690 / NSF; National Science Foundation (NSF) DMR-1847837 / National Science Foundation (NSF) Texas AM University DE-AC02-05CH11231 / Office of Science of the U.S. Department of Energy; United States Department of Energy (DOE)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000488485300018
- Scopus ID
- 2-s2.0-85072933652
- Other Identifier
- 991021931899404721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary