Yong-Ji Hu^1*, Ge Zhao², Baiyu Zhang³, Chaoming Yang¹, Mingfei Zhang¹, Zi-Kui Liu⁴, Xiaofeng Qian³, Liang Qi^1*

1 Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA

2 Department of Statistics, Pennsylvania State University, State College, Pennsylvania 16802, USA

3 Department of Materials Science and Engineering, Texas A&M University, College Station, Texas 77843, USA

4 Department of Materials Science and Engineering, Pennsylvania State University, State College, Pennsylvania 16802, USA

* Corresponding authors emails: huyo@umich.edu, qiliang@umich.edu

DOI10.24435/materialscloud:2019.0047/v1 [version v1]

Publication date: Sep 02, 2019

How to cite this record

Yong-Ji Hu, Ge Zhao, Baiyu Zhang, Chaoming Yang, Mingfei Zhang, Zi-Kui Liu, Xiaofeng Qian, Liang Qi, Local electronic descriptors for solute-defect interactions in bcc refractory metals, Materials Cloud Archive 2019.0047/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0047/v1

Description

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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Local_electronic_descriptors_for_solute-defect_interactions_in_bcc_refractory_metals.zip MD5md5:7ff443ca781207dedf4f5548fa3d21dd	26.5 MiB	The data included here support the finds of the manuscript "Local electronic descriptors for solute-defect interactions in bcc refractory metals" authored by Y.J Hu, G. Zhao, B. Zhang, C. Yang, M. Zhang, Z.K. Liu, X. Qian, L. Qi.
README.txt MD5md5:57f4be51b48debb688fa7e96c04667b6	2.9 KiB	README.txt file, which provides the descriptions of the uploaded data and codes.

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Keywords

Electronic structures Solute-defect interactions bcc Refractory alloys First-principles Calculations